methyl 2-(cyclopentylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 794073
• 分子式: C24H28N2O5S2
• 平均质量: 488.61952
• 单一同位素质量: 488.14396401
• SMILES: c1(S(=O)(=O)NC2CCCC2)c(c2c(s1)CN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N2O5S2/c1-31-21(27)20-18-11-14-26(23(28)24(12-13-24)16-7-3-2-4-8-16)15-19(18)32-22(20)33(29,30)25-17-9-5-6-10-17/h2-4,7-8,17,25H,5-6,9-15H2,1H3
• InChIKey: NNDZCPBIGXEKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopentylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopentylsulfamoyl)-6-(1-phenylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopentylamino)sulfonyl]-6-[(1-phenylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6569324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9151325
• LogD (pH = 7.4): 3.7530892
• Log P: 3.917803
• 摩尔折射率: 125.7196 cm^3
• 极化性: 49.49963 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: 6
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.98
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5