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

• ChemBase编号: 489877
• 分子式: C20H24N2O5S2
• 平均质量: 436.54496
• 单一同位素质量: 436.11266388
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(C(=O)C(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)C)C(=O)C(C)C
• InChI: InChI=1S/C20H24N2O5S2/c1-12(2)18(23)22-10-9-15-16(11-22)28-20(17(15)19(24)27-4)29(25,26)21-14-7-5-13(3)6-8-14/h5-8,12,21H,9-11H2,1-4H3
• InChIKey: QDTCQQZUGGQJCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.735115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.337102
• LogD (pH = 7.4): 2.6315854
• Log P: 3.5083885
• 摩尔折射率: 111.3314 cm^3
• 极化性: 43.526108 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.0
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 3