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

• ChemBase编号: 771712
• 分子式: C22H25ClN2O5S2
• 平均质量: 497.0273
• 单一同位素质量: 496.08934159
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)CC1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)CC1CCCC1
• InChI: InChI=1S/C22H25ClN2O5S2/c1-30-21(27)20-17-10-11-25(19(26)12-14-4-2-3-5-14)13-18(17)31-22(20)32(28,29)24-16-8-6-15(23)7-9-16/h6-9,14,24H,2-5,10-13H2,1H3
• InChIKey: NZSXBLMPUCUHII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.684064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0256114
• LogD (pH = 7.4): 3.329494
• Log P: 4.2130246
• 摩尔折射率: 123.0699 cm^3
• 极化性: 48.46006 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: 4.17
• LOG S: -5.58
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5