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Product Details of [ 623-51-8 ]

CAS No. :623-51-8 MDL No. :MFCD00004874
Formula : C4H8O2S Boiling Point : -
Linear Structure Formula :- InChI Key :PVBRSNZAOAJRKO-UHFFFAOYSA-N
M.W :120.17 Pubchem ID :12185
Synonyms :

Calculated chemistry of [ 623-51-8 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.56
TPSA : 65.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 0.48
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.89
Solubility : 15.4 mg/ml ; 0.129 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 2.14 mg/ml ; 0.0178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.83
Solubility : 17.9 mg/ml ; 0.149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 623-51-8 ]

Signal Word:Danger Class:3,6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:1992
Hazard Statements:H225-H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 623-51-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 623-51-8 ]
  • Downstream synthetic route of [ 623-51-8 ]

[ 623-51-8 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 452-58-4 ]
  • [ 623-51-8 ]
  • [ 68175-07-5 ]
Reference: [1] Chinese Chemical Letters, 2010, vol. 21, # 5, p. 519 - 523
  • 2
  • [ 497-25-6 ]
  • [ 623-51-8 ]
  • [ 20196-21-8 ]
Reference: [1] Synlett, 1997, vol. 1997, # 8, p. 915 - 916
[2] Tetrahedron, 2001, vol. 57, # 11, p. 2115 - 2120
  • 3
  • [ 151-56-4 ]
  • [ 623-51-8 ]
  • [ 20196-21-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1963, vol. 6, p. 136 - 141
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1977, vol. 15, p. 720 - 726
[3] Justus Liebigs Annalen der Chemie, 1950, vol. 566, p. 210,231
  • 4
  • [ 623-51-8 ]
  • [ 10191-60-3 ]
  • [ 39736-29-3 ]
YieldReaction ConditionsOperation in experiment
99% With diisopropylamine In N,N-dimethyl-formamide at 100℃; for 5 h; The synthesis of ethyl 4-amino-2-(methylthio)thiazole-5-carboxylate
Ethyl 2-mercaptoacetate (50 g, 0.416 mol) was dissolved in 500 ml of dimethylformamide and added with dimethyl N-thienodithioimino carbonate (67 g, 0.416 mol) and diisopropylamine (112 ml, 0.624 mol).
After heating at 100° C. for 5 hours, the mixture was extracted with 500 ml of saturated ammonium chloride and 500 ml of ethylacetate, dried with sodium sulfate, filtered and concentrated under vacuum.
After washing the solid with n-hexane, the title compound (90 g, 99percent) was obtained.
1H-NMR (400 MHz, CDCl3); δ 5.84 (brs, 2H), 4.26 (q, J=7.2 Hz, 2H), 2.63 (s, 3H), 1.32 (t, J=7.2 Hz, 3H); LC-MS 219 (MH+)
89% With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 100℃; Ethyl 2-mercaptoacetate (5 g, 42 mmol, 1.0 eq) was dissolved in DMF (50 mL) and added with N-thienodi-thioimino carbonate (6.1 g, 42 mmol, 1.0 eq) and DIPEA (16.3 g, 126 mmol, 3.0 eq). After heating at 100 °C for 5 h, the mixture was diluted with saturated aqueous ammonium chloride (100 mL) and extracted with EtOAc (100 mLx2). The combined organic layer was washed with brine, dried, concentrated. The solid was washed with n-hexane and dried under vacuum to give the title compound (8 g, yield: 89percent) as a yellow solid. ESI-MS (M+H)+: 219.0.
Reference: [1] Patent: US2013/72482, 2013, A1, . Location in patent: Paragraph 0315-0317
[2] Patent: WO2015/89327, 2015, A1, . Location in patent: Paragraph 0468
[3] Tetrahedron Letters, 1966, # 17, p. 1885 - 1889
[4] Patent: WO2015/193506, 2015, A1, . Location in patent: Page/Page column 57-58
  • 5
  • [ 623-51-8 ]
  • [ 39736-29-3 ]
Reference: [1] Patent: US5326776, 1994, A,
  • 6
  • [ 623-51-8 ]
  • [ 55557-52-3 ]
  • [ 56881-21-1 ]
YieldReaction ConditionsOperation in experiment
68.5% With sodium carbonate In ethanol for 4.5 h; Reflux Step 7: synthesis of Ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate (7)A mixture of 3-chloropyrazine-2-carbonitrile (17.9 g, 128 mmol), sodium carbonate (17.7 g, 167 mmol) and ethyl-2-mercaptoacetate (18.4 mL, 167 mmol) in ethanol (120 mL) was heated to reflux for 4.5h. Quenched with water (1.5 L) and stirred for 30 min. The resulting precipitate was collected and washed with water. The residue was dissolved in diethyl ether and a black precipitate was filtrated off. Ether was evaporated to give pure compound ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate 7 (19.6 g, 68.5 percent). 1H-NMR (400 MHz, CDC13) 1.42 (t, J= 7.2 Hz, 3H), 4.40 (q, J= 7.2 Hz, 2H), 6.19 (br s, 1H), 8.58 (d, J= 2.2 Hz, 1H), 8.63 (d, J= 2.2 Hz, 1H).
68.5% With sodium carbonate In ethanol for 4.5 h; Reflux Step 7:
synthesis of Ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate (7)
A mixture of 3-chloropyrazine-2-carbonitrile (17.9 g, 128 mmol), sodium carbonate (17.7 g, 167 mmol) and ethyl-2-mercaptoacetate (18.4 mL, 167 mmol) in ethanol (120 mL) was heated to reflux for 4.5 h.
Quenched with water (1.5 L) and stirred for 30 min.
The resulting precipitate was collected and washed with water.
The residue was dissolved in diethyl ether and a black precipitate was filtrated off.
Ether was evaporated to give pure compound ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate 7 (19.6 g, 68.5percent).
1H-NMR (400 MHz, CDCl3) 1.42 (t, J=7.2 Hz, 3H), 4.40 (q, J=7.2 Hz, 2H), 6.19 (br s, 1H), 8.58 (d, J=2.2 Hz, 1H), 8.63 (d, J=2.2 Hz, 1H).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 11, p. 3643 - 3647
[2] Tetrahedron, 2008, vol. 64, # 7, p. 1333 - 1344
[3] Patent: WO2011/147764, 2011, A1, . Location in patent: Page/Page column 27
[4] Patent: US2013/79341, 2013, A1, . Location in patent: Paragraph 0110
[5] Journal of Heterocyclic Chemistry, 1975, vol. 12, p. 513 - 516
[6] Patent: WO2016/144849, 2016, A1, . Location in patent: Page/Page column 28
  • 7
  • [ 38127-47-8 ]
  • [ 623-51-8 ]
  • [ 19282-45-2 ]
Reference: [1] Synthesis (Germany), 2013, vol. 45, # 10, p. 1341 - 1348
  • 8
  • [ 623-51-8 ]
  • [ 1680-73-5 ]
  • [ 19282-45-2 ]
Reference: [1] European Journal of Medicinal Chemistry, 2009, vol. 44, # 1, p. 63 - 69
  • 9
  • [ 3262-03-1 ]
  • [ 623-51-8 ]
  • [ 19397-74-1 ]
Reference: [1] Synthesis (Germany), 2013, vol. 45, # 10, p. 1341 - 1348
[2] Journal of Organic Chemistry, 2007, vol. 72, # 5, p. 1729 - 1736
[3] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 4, p. 1184 - 1187
  • 10
  • [ 3262-03-1 ]
  • [ 623-51-8 ]
  • [ 19397-74-1 ]
  • [ 1447684-28-7 ]
Reference: [1] Synthesis (Germany), 2013, vol. 45, # 10, p. 1341 - 1348
[2] Synthesis (Germany), 2013, vol. 45, # 10, p. 1341 - 1348
  • 11
  • [ 394-47-8 ]
  • [ 623-51-8 ]
  • [ 34761-09-6 ]
YieldReaction ConditionsOperation in experiment
92%
Stage #1: With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 0.5 h;
Stage #2: With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 20 h;
Method 1 : 4-Aminobenzothienof3,2-dlpyrimdineSynthesis 1AEthyl 3-amin -carboxylate2-Fluorobenzonitrile (8.25 mmol), diisopropylethylamine (8.25 mmol) and ethyl2-mercaptoacetate (8.25 mmol) in anhydrous Ν,Ν-dimethylformamide (5 mL) was allowed to stir for 30 min at room temperature. Potassium carbonate (8.25 mmol) was added and the solution was heated to 80°C for 20 h. Ice-water was added and the resulting precipitate was filtered off, washing with water to obtain the carboxylate as a white solid (92percent).LCMS rt 7.43, M+H 222; 1H-NMR (CDCI3) δ 7.43 (1H, d, J 8.1 Hz), 7.65 (1H, d, J 8.1 Hz), 7.49-7.44 (1H, m), 7.39-7.34 (1H, m), 4.36 (2H, q, J 7.1 Hz), 1.40 (3H, t, J 7.1 Hz).
86%
Stage #1: With sodium hydride In dimethyl sulfoxide at 20℃; for 0.25 h;
Ethyl thioglycolate 6 (11 mmol) was added to a suspension of sodium hydride (15 mmol) in dry DMSO (10 ml). The mixture was left under stirring for 15 min at rt followed by fluoro-benzonitrile 5 (10 mmol) addition. After stirring over night, the reaction mixture was quenched with ice, forming a yellow precipitate which was filtered to yield aminobenzo[b]thiophene-2-carboxylate.
Reference: [1] Patent: WO2012/131297, 2012, A1, . Location in patent: Page/Page column 85
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 15, p. 3291 - 3297
[3] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 4, p. 1163 - 1172
  • 12
  • [ 623-51-8 ]
  • [ 612-24-8 ]
  • [ 34761-09-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 6, p. 2606 - 2618
  • 13
  • [ 873-32-5 ]
  • [ 623-51-8 ]
  • [ 34761-09-6 ]
Reference: [1] Synthesis, 2006, # 24, p. 4180 - 4186
[2] Journal of Enzyme Inhibition and Medicinal Chemistry, 2019, vol. 34, # 1, p. 55 - 74
  • 14
  • [ 623-51-8 ]
  • [ 74-88-4 ]
  • [ 4455-13-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1979, vol. 52, p. 3619 - 3625
[2] Tetrahedron, 2011, vol. 67, # 32, p. 5832 - 5840
  • 15
  • [ 623-51-8 ]
  • [ 616-38-6 ]
  • [ 4455-13-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 3, p. 915 - 921
  • 16
  • [ 623-51-8 ]
  • [ 4455-13-4 ]
  • [ 1665-65-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 17, p. 4147 - 4148
  • 17
  • [ 82408-32-0 ]
  • [ 1075-06-5 ]
  • [ 623-51-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1982, vol. 55, # 5, p. 1493 - 1497
  • 18
  • [ 105728-90-3 ]
  • [ 623-51-8 ]
  • [ 40862-88-2 ]
YieldReaction ConditionsOperation in experiment
66% With potassium carbonate In DMF (N,N-dimethyl-formamide) at 80℃; for 1 h; A solution of 2-fluoro-5-methoxy-benzaldehyde (4.35 g,28. 2 mmol) in DMF (30mL) is added mercapto-acetic acid ethyl ester (3.71mL, 33.9 mmol) andK2CO3 (7.86 g, 57.0mmol). The resulting suspension is stirred at80 C for 60 min and quenched with water (300 mL). The mixture is extracted with EtOAc (2 x 200 mL), and the organic layer is dried overNa2SO4, concentrated, and purified by silica gel column chromatography(10percent EtOAc/Hex), to give the title compound as an oil (4.40 g, 66percent). H-NMR (ppm, CDCl3),No. : 7.97 (1 H, s), 7.70 (1 H, d,J=8. 8 Hz), 7.27 (1 H, d,J=2. 6 Hz), 7.09 (1 H, dd,J=2. 6,8.8 Hz), 4.41 (2 H, q,J=7. 0 Hz), 3.88 (3 H, s), 1.42 (3 H, t, J=7. 0 Hz).
Reference: [1] Patent: WO2005/51940, 2005, A2, . Location in patent: Page/Page column 132
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 13, p. 5377 - 5391
  • 19
  • [ 105728-90-3 ]
  • [ 623-51-8 ]
  • [ 1106537-57-8 ]
  • [ 40862-88-2 ]
Reference: [1] Patent: US2009/29976, 2009, A1, . Location in patent: Page/Page column 19
  • 20
  • [ 25373-20-0 ]
  • [ 623-51-8 ]
  • [ 502764-52-5 ]
YieldReaction ConditionsOperation in experiment
70.9% With potassium carbonate In N,N-dimethyl-formamide for 72 h; 187.6 g (0.630 mol) of the compound represented by the formula 3-b obtained from the above reaction formula 16 and 5.8 L of N, N-dimethylformamide were added to a 10 L round bottom flask, and 226.3 g (1.637 mol) of potassium carbonate was added 155.1 g (1.291 mol) of ethyl 2-mercaptoacetate was added thereto, followed by stirring for 3 days. The reaction mixture was poured into water and extracted with methylene chloride. The organic layer was separated, concentrated under reduced pressure, and dried to obtain 152.0 g (70.9percent) of the compound represented by the formula (3-c).
Reference: [1] Chemical Communications, 2002, # 20, p. 2424 - 2425
[2] Patent: KR101791161, 2017, B1, . Location in patent: Paragraph 0204; 0217-0222
[3] Organic Syntheses, 2006, vol. 83, p. 209 - 216
[4] New Journal of Chemistry, 2018, vol. 42, # 14, p. 11458 - 11464
  • 21
  • [ 61296-22-8 ]
  • [ 623-51-8 ]
  • [ 859522-19-3 ]
YieldReaction ConditionsOperation in experiment
54% With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 2 h; (2-Aminothiazol-5-ylsulfanyl)-acetic acid ethyl ester:; A mixture of 2-amino- 5-bromothiazole, HBr (7.26 g, 27.9 mmol), ethyl thioglycolate (1 O g, 83.8 mmol), and potassium carbonate (7.7 g, 55.9 mmol) in DMF (25 ml_) was stirred at room temperature for 2 hours. The reaction mixture was filtered and water (150 ml_) and ethyl acetate (400 ml_) were added. The organic phase was isolated and washed with brine (3 x 50 ml_), dried over anhydrous magnesium sulphate, and evaporated to dryness in vacuo to give (2-aminothiazol-5-ylsulfanyl)-acetic acid ethyl ester. Yield: 3.3 g (54 percent). 1H-NMR (DMSO-d6): δ 7.6 (s, 2H), 7.00 (s, 1 H)1 4.08 (q, 2H), 3.45 (s, 2H), 1.17 (t, 3H).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 9, p. 2063 - 2068
[2] Patent: WO2006/58923, 2006, A1, . Location in patent: Page/Page column 51
  • 22
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  • [ 623-51-8 ]
  • [ 859522-19-3 ]
YieldReaction ConditionsOperation in experiment
54% With hydrogen bromide; potassium carbonate In N,N-dimethyl-formamide at 20℃; for 2 h; (2-Aminothiazol-5-ylsulfanyl)-acetic acid ethyl ester: A mixture of 2-amino-5-bromothiazole, HBr (7.26 g, 27.9 mmol), ethyl thioglycolate (10 g, 83.8 mmol), and potassium carbonate (7.7 g, 55.9 mmol) in DMF (25 mL) was stirred at room temperature for 2 hours. The reaction mixture was filtered and water (150 mL) and ethyl acetate (400 mL) were added. The organic phase was isolated and washed with brine (3.x.50 mL), dried over anhydrous magnesium sulphate, and evaporated to dryness in vacuo to give (2-aminothiazol-5-ylsulfanyl)-acetic acid ethyl ester. Yield: 3.3 g (54percent). 1H-NMR (DMSO-d6): δ 7.6 (s, 2H), 7.00 (s, 1H), 4.08 (q, 2H), 3.45 (s, 2H), 1.17 (t, 3H).
50%
Stage #1: With potassium carbonate In N,N-dimethyl-formamide at 0 - 20℃; for 13.1667 - 16.1667 h;
Stage #2: With sodium hydrogencarbonate In water; ethyl acetate; N,N-dimethyl-formamide
Coupling: Preparation of: (2-aminothiazol-5-ylsulfanyl) acetic acid ethyl ester5-Bromo-2-aminothiazole (25 g, 96 mmol) and K2CO3 (26.5 g, 192 mmol) was suspended in DMF (50 ml_) and stirred to 0 0C. Ethyl thioglycolate (11 .6 ml_, 96 mmol) was added during 10 min. The reaction mixture was allowed to reach room temperature and stirred for further 16 h. Addition of water (100 ml_) and EtOAc (150 ml_). Separation of the organic phase fol- lowed by extraction of the aqueous phase with EtOAc (2x100 ml_).The combined organic phases were washed with aqueous NaHCO3 (2000 ml_), brine (2x200 ml_) and dried (MgSO4), filtered and evaporated. The crude product was dissolved in a small amount of DCM and purified by flash chromathography (ISCO 330 g silica column, eluent A: heptane / B: 2percent TEA in EtOAc. Gradient from 30percent B ->100percent B.) to give 50-65percent pure (2-aminothiazol- 5-ylsulfanyl) acetic acid ethyl ester as a dark red-brown oil.1H NMR (CDCI3): J7.16 (s, 1 H), 5.45 (bs, 2H), 4.26 (q, 2H), 3.39 (s, 2H), 1 .28 (t, 3H); Example 152 {2-[3-Cyclopentylmethyl-3-(3,4-difluoro-phenyl)-ureido]-thiazol-5-ylsulfanyl}-acetic acidPreparation of (2-aminothiazol-5-ylsulfanyl) acetic acid ethyl ester:5-Bromo-2-aminothiazole (25 g, 96 mmol) and K2CO3 (26.5 g, 192 mmol) was suspended in DMF (50 ml_) and stirred to 0 0C. Ethyl thioglycolate (11 .6 ml_, 96 mmol) was added during 10 min. The reaction mixture was allowed to reach room temperature and stirred for further 13H. Addition of water (100 ml_) and EtOAc (150 ml_). Separation of the organic phase fol- lowed by extraction of the aqueous phase with EtOAc (2x100 ml_).The combined organic phases were washed with aqueous NaHCO3 (2000 ml_), brine (2x200 ml_) and dried (MgSO4), filtered and evaporated. The crude product was dissolved in a small amount of DCM and purified by flash chromathography (ISCO 330 g silica column, eluent A: heptane / B: 2percent TEA in EtOAc. Gradient from 30percent B ->100percent B.) to give 50-65percent pure (2-aminothiazol- 5-ylsulfanyl) acetic acid ethyl ester as a dark red-brown oil.1H NMR (CDCI3): .pound.7.16 (s, 1 H), 5.45 (bs, 2H), 4.26 (q, 2H), 3.39 (s, 2H), 1 .28 (t, 3H).
Reference: [1] Patent: US2008/139562, 2008, A1, . Location in patent: Page/Page column 15
[2] Patent: WO2007/6814, 2007, A1, . Location in patent: Page/Page column 78-79; 155
[3] Patent: WO2008/84043, 2008, A1, . Location in patent: Page/Page column 44-45
[4] Patent: WO2008/84044, 2008, A1, . Location in patent: Page/Page column 59-60
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