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

• ChemBase编号: 481185
• 分子式: C23H28N2O5S2
• 平均质量: 476.60882
• 单一同位素质量: 476.14396401
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)CC1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H28N2O5S2/c1-15-7-3-6-10-18(15)24-32(28,29)23-21(22(27)30-2)17-11-12-25(14-19(17)31-23)20(26)13-16-8-4-5-9-16/h3,6-7,10,16,24H,4-5,8-9,11-14H2,1-2H3
• InChIKey: WIROAIJATLVCCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7077346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9425957
• LogD (pH = 7.4): 3.2419088
• Log P: 4.122401
• 摩尔折射率: 123.3063 cm^3
• 极化性: 48.30628 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: 3.37
• LOG S: -5.17
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5