methyl 2-(cyclopentylsulfamoyl)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 467479
• 分子式: C24H32N2O5S2
• 平均质量: 492.65128
• 单一同位素质量: 492.17526413
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(Cc1c(c(c(cc1)OC)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H32N2O5S2/c1-15-16(2)20(30-3)10-9-17(15)13-26-12-11-19-21(14-26)32-24(22(19)23(27)31-4)33(28,29)25-18-7-5-6-8-18/h9-10,18,25H,5-8,11-14H2,1-4H3
• InChIKey: SDICJDSDMDCQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylsulfamoyl)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopentylsulfamoyl)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopentylamino)sulfonyl]-6-(4-methoxy-2,3-dimethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7158537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.073968
• LogD (pH = 7.4): 4.638402
• Log P: 4.687288
• 摩尔折射率: 130.6114 cm^3
• 极化性: 50.962986 Å^3
• 极化表面积: 84.94 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: 7
• 质子供体: 1
• Log P: 4.97
• LOG S: -4.3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5