methyl 6-(1-phenylcyclopropanecarbonyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 580245
• 分子式: C25H24N2O5S2
• 平均质量: 496.59846
• 单一同位素质量: 496.11266388
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H24N2O5S2/c1-32-22(28)21-19-12-15-27(24(29)25(13-14-25)17-8-4-2-5-9-17)16-20(19)33-23(21)34(30,31)26-18-10-6-3-7-11-18/h2-11,26H,12-16H2,1H3
• InChIKey: PLVRPHPUOMGBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-phenylcyclopropanecarbonyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(1-phenylcyclopropanecarbonyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-[(1-phenylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.6928596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0365
• LogD (pH = 7.4): 3.3386416
• Log P: 4.2210593
• 摩尔折射率: 129.084 cm^3
• 极化性: 50.58564 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.0
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5