methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-[2-(methylsulfanyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 443814
• 分子式: C19H21ClN2O5S3
• 平均质量: 489.02844
• 单一同位素质量: 488.03011246
• SMILES: c1(c(c2c(s1)CN(C(=O)CSC)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O5S3/c1-27-18(24)17-14-6-7-22(16(23)11-28-2)10-15(14)29-19(17)30(25,26)21-9-12-4-3-5-13(20)8-12/h3-5,8,21H,6-7,9-11H2,1-2H3
• InChIKey: GLIJKBYOEOKDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-[2-(methylsulfanyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(3-chlorophenyl)methyl]sulfamoyl}-6-[2-(methylsulfanyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3-chlorobenzyl)amino]sulfonyl}-6-[(methylthio)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6527667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.032883
• LogD (pH = 7.4): 2.8696249
• Log P: 3.035579
• 摩尔折射率: 119.2088 cm^3
• 极化性: 46.767334 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.09
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5