methyl 6-(1-methylcyclopropanecarbonyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 404395
• 分子式: C21H24N2O5S2
• 平均质量: 448.55566
• 单一同位素质量: 448.11266388
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)C1(CC1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H24N2O5S2/c1-13-5-4-6-14(11-13)22-30(26,27)19-17(18(24)28-3)15-7-10-23(12-16(15)29-19)20(25)21(2)8-9-21/h4-6,11,22H,7-10,12H2,1-3H3
• InChIKey: PXJOTRCRALKNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-methylcyclopropanecarbonyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(1-methylcyclopropanecarbonyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1-methylcyclopropyl)carbonyl]-2-{[(3-methylphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.693448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4163067
• LogD (pH = 7.4): 2.7183342
• Log P: 3.600677
• 摩尔折射率: 114.0302 cm^3
• 极化性: 44.64297 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: 2.72
• LOG S: -4.04
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4