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

• ChemBase编号: 702965
• 分子式: C21H25ClN2O5S2
• 平均质量: 485.0166
• 单一同位素质量: 484.08934159
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)C(CC)CC)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C21H25ClN2O5S2/c1-4-13(5-2)19(25)24-11-10-16-17(12-24)30-21(18(16)20(26)29-3)31(27,28)23-15-8-6-14(22)7-9-15/h6-9,13,23H,4-5,10-12H2,1-3H3
• InChIKey: GFIRPIAXLNMBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(2-ethylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(2-ethylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorophenyl)amino]sulfonyl}-6-(2-ethylbutanoyl)-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): 4.300736
• LogD (pH = 7.4): 3.6046185
• Log P: 4.488149
• 摩尔折射率: 120.297 cm^3
• 极化性: 47.34377 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.83
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4