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CAS No. : | 251992-66-2 | MDL No. : | MFCD09038566 |
Formula : | C15H12N2OS2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QQGWEXFLMJGCAL-UHFFFAOYSA-N |
M.W : | 300.40 | Pubchem ID : | 9839311 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.07 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 83.25 |
TPSA : | 109.52 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.64 cm/s |
Log Po/w (iLOGP) : | 2.35 |
Log Po/w (XLOGP3) : | 3.51 |
Log Po/w (WLOGP) : | 3.85 |
Log Po/w (MLOGP) : | 2.64 |
Log Po/w (SILICOS-IT) : | 4.38 |
Consensus Log Po/w : | 3.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.27 |
Solubility : | 0.0161 mg/ml ; 0.0000536 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.49 |
Solubility : | 0.000964 mg/ml ; 0.00000321 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.56 |
Solubility : | 0.000822 mg/ml ; 0.00000274 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.92 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
With ammonium hydroxide In tetrahydrofuran at 20℃; for 0.5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With Lawessons reagent In toluene at 20℃; for 5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: LDA / tetrahydrofuran / 0.5 h / -78 °C 1.2: 90 percent / tetrahydrofuran / 1.4 h / -78 °C 2.1: K2CO3 / dimethylformamide / 1.5 h / 0 - 20 °C 3.1: K2CO3 / dimethylformamide / 2 h / 60 °C 4.1: 93 percent / aq. LiOH / propan-2-ol / 1 h / 75 °C 5.1: oxalyl chloride; DMF / CH2Cl2 / 0.5 h / 20 °C 6.1: aq. NH3 / tetrahydrofuran / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: K2CO3 / dimethylformamide / 1.5 h / 0 - 20 °C 2: K2CO3 / dimethylformamide / 2 h / 60 °C 3: 93 percent / aq. LiOH / propan-2-ol / 1 h / 75 °C 4: oxalyl chloride; DMF / CH2Cl2 / 0.5 h / 20 °C 5: aq. NH3 / tetrahydrofuran / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: K2CO3 / dimethylformamide / 2 h / 60 °C 2: 93 percent / aq. LiOH / propan-2-ol / 1 h / 75 °C 3: oxalyl chloride; DMF / CH2Cl2 / 0.5 h / 20 °C 4: aq. NH3 / tetrahydrofuran / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: oxalyl chloride; DMF / CH2Cl2 / 0.5 h / 20 °C 2: aq. NH3 / tetrahydrofuran / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 93 percent / aq. LiOH / propan-2-ol / 1 h / 75 °C 2: oxalyl chloride; DMF / CH2Cl2 / 0.5 h / 20 °C 3: aq. NH3 / tetrahydrofuran / 0.5 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; methanol; dichloromethane; water; N,N-dimethyl-formamide | 19 4-[(4-methylphenyl)thio]thieno[2,3-c]pyridine-2-carboxamide EXAMPLE 19 4-[(4-methylphenyl)thio]thieno[2,3-c]pyridine-2-carboxamide A suspension of Example 18 (0.535 g, 1.78 mmol) in dichloromethane (25 mL) at 0° C. was treated sequentially with oxalyl chloride (0.34 g, 2.67 mmol) and DMF (1 drop), stirred at room temperature for 0.5 hours, and concentrated. The residue was suspended in THF, treated with THF (60 mL), water (30 mL), and concentrated NH4OH (30 mL), and stirred for 0.5 hours. The THF layer was separated, washed with brine, partially dried (MgSO4), filtered, and concentrated. The residue was purified by flash chromatograpy on silica gel with 5% methanol/dichloromethane and recrystallized from 95% ethanol to provide the title compound. mp 198-199° C.; MS (DCI/NH3) m/z 301 (M+H)+; 1H NMR (300 MHz, DMSO-d6) δ 2.29 (s, 3H), 7.20 (m, 2H), 7.30 (m, 2H), 7.89 (br s, 1H), 8.26 (s, 1H), 8.35 (s, 1H), 8.54 (br s, 1H) 9.16 (s, 1H); Anal. calcd for C15H12N2OS2: C, 59.97; H, 4.02; N, 9.32. Found: C, 59.84; H, 4.12 N, 9.31. |