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

• ChemBase编号: 582600
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)CC1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-15-10-16(2)12-18(11-15)25-33(29,30)24-22(23(28)31-3)19-8-9-26(14-20(19)32-24)21(27)13-17-6-4-5-7-17/h10-12,17,25H,4-9,13-14H2,1-3H3
• InChIKey: LXTLVBHMJNILDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6940384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4516425
• LogD (pH = 7.4): 3.7535555
• Log P: 4.635823
• 摩尔折射率: 128.3475 cm^3
• 极化性: 50.064194 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: 4.43
• LOG S: -5.7
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5