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CAS No. : | 18593-44-7 | MDL No. : | MFCD00463622 |
Formula : | C8H8N2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QAFMGDDXMIKGEY-UHFFFAOYSA-N |
M.W : | 180.23 | Pubchem ID : | 403053 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.17 |
TPSA : | 73.99 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 1.42 |
Log Po/w (XLOGP3) : | 1.48 |
Log Po/w (WLOGP) : | 1.6 |
Log Po/w (MLOGP) : | 1.17 |
Log Po/w (SILICOS-IT) : | 3.66 |
Consensus Log Po/w : | 1.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.44 |
Solubility : | 0.647 mg/ml ; 0.00359 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.64 |
Solubility : | 0.412 mg/ml ; 0.00229 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.28 |
Solubility : | 0.095 mg/ml ; 0.000527 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.34 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | at 130℃; for 0.166667 h; Microwave irradiation | General procedure: A mixture of 1a,b ( 1 mmol) and formamide( 5-6 mmol) in ( 1 mmol) acetic acid, was irradiationin the microwave oven for 10 min. at (300 W) 130 °C.The reaction mixture was cooled and poured intoiced-cold water, filtered, washed and recrystallized from ethanol. . 5,6-Dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (4a) M.p. 180-183 °C; IR(cm-1): 3320, 1670; 1H-NMR(DMSO-d6) 1.7(s, 3H, CH3), 2.0(s, 3H, CH3),7.80 (1H, s, pyrimidine-H), 10.00 (br. s, 1H, NH);MS: m/z (percent), 180[M+] (95) (C8H8N2OS);CHN anal.calcd percent: C:53.33; H: 4.44; N:15.55; Found: C: 53.45;H: 4.30; N:15.56. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | at 130℃; for 0.166667 h; Microwave irradiation | General procedure: A mixture of 1a,b ( 1 mmol) and formamide( 5-6 mmol) in ( 1 mmol) acetic acid, was irradiationin the microwave oven for 10 min. at (300 W) 130 °C.The reaction mixture was cooled and poured intoiced-cold water, filtered, washed and recrystallized from ethanol. 5,6-Dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (4a) M.p. 180-183 °C; IR(cm-1): 3320, 1670; 1H-NMR(DMSO-d6) 1.7(s, 3H, CH3), 2.0(s, 3H, CH3),7.80 (1H, s, pyrimidine-H), 10.00 (br. s, 1H, NH);MS: m/z (percent), 180[M+] (95) (C8H8N2OS);CHN anal.calcd percent: C:53.33; H: 4.44; N:15.55; Found: C: 53.45;H: 4.30; N:15.56. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | for 6 h; Reflux | Take 19.9g (0.1mol) 2- amino-4,5-dimethyl-thiophene-3-carboxylate in 100ml of formamide, heated at reflux for 6 hours, monitored by TLC after completion of the reaction, the reaction solution was cooled to room temperature, was added 100ml of water, stirring was continued for 1 hour, and filtered to give 15.3 g of soil gray solid, 85percent yield, m.p. 274-275 . |
49% | Reflux | General procedure: The different ethyl 2-aminothiophene-3-carboxylate (5a-g) (1 eq.) and formamide (3.2mL/mmol eq.) were refluxed for 8 h. The reaction mixture was then cooled in an ice-bath and added of cold water. The precipitate formed was collected by filtration, washed thoroughly with cold water and purified by crystallisation from EtOH/H2O unless otherwise stated. |
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