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

• ChemBase编号: 400418
• 分子式: C23H28N2O5S2
• 平均质量: 476.60882
• 单一同位素质量: 476.14396401
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(C(=O)c1c(c(ccc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C23H28N2O5S2/c1-14-7-6-10-17(15(14)2)21(26)25-12-11-18-19(13-25)31-23(20(18)22(27)30-3)32(28,29)24-16-8-4-5-9-16/h6-7,10,16,24H,4-5,8-9,11-13H2,1-3H3
• InChIKey: SERNBHAOJMGOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.656922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.326535
• LogD (pH = 7.4): 4.164489
• Log P: 4.3292055
• 摩尔折射率: 124.4773 cm^3
• 极化性: 48.02804 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.84
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4