methyl 6-(2-cyclopentylacetyl)-2-[(4-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 548240
• 分子式: C23H28N2O5S2
• 平均质量: 476.60882
• 单一同位素质量: 476.14396401
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(C(=O)CC1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)C)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H28N2O5S2/c1-15-7-9-17(10-8-15)24-32(28,29)23-21(22(27)30-2)18-11-12-25(14-19(18)31-23)20(26)13-16-5-3-4-6-16/h7-10,16,24H,3-6,11-14H2,1-2H3
• InChIKey: VOZMPZMFBXUPQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.735115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9511147
• LogD (pH = 7.4): 3.2455983
• Log P: 4.122401
• 摩尔折射率: 123.3063 cm^3
• 极化性: 48.305283 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: 3.93
• LOG S: -5.4
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5