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

• ChemBase编号: 720889
• 分子式: C20H23ClN2O5S2
• 平均质量: 470.99002
• 单一同位素质量: 470.07369153
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)CC(C)C
• InChI: InChI=1S/C20H23ClN2O5S2/c1-12(2)10-17(24)23-9-8-15-16(11-23)29-20(18(15)19(25)28-3)30(26,27)22-14-6-4-13(21)5-7-14/h4-7,12,22H,8-11H2,1-3H3
• InChIKey: ZYQSUHMVAWHIKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6840634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6002002
• LogD (pH = 7.4): 2.9040825
• Log P: 3.7876134
• 摩尔折射率: 115.6701 cm^3
• 极化性: 45.516373 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: 3.53
• LOG S: -4.99
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4