methyl 6-benzoyl-2-(benzylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 457518
• 分子式: C23H22N2O5S2
• 平均质量: 470.56118
• 单一同位素质量: 470.09701381
• SMILES: c1(c(c2c(s1)CN(C(=O)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H22N2O5S2/c1-30-22(27)20-18-12-13-25(21(26)17-10-6-3-7-11-17)15-19(18)31-23(20)32(28,29)24-14-16-8-4-2-5-9-16/h2-11,24H,12-15H2,1H3
• InChIKey: CXYOFARREFSSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-benzoyl-2-(benzylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-benzoyl-2-(benzylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-benzoyl-2-[(benzylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6527586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.669438
• LogD (pH = 7.4): 3.5061777
• Log P: 3.6721342
• 摩尔折射率: 122.5943 cm^3
• 极化性: 47.429924 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.44
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5