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

• ChemBase编号: 430868
• 分子式: C24H24N2O5S2
• 平均质量: 484.58776
• 单一同位素质量: 484.11266388
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)c1c(C)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)C(=O)c1ccccc1C
• InChI: InChI=1S/C24H24N2O5S2/c1-15-7-6-9-17(13-15)25-33(29,30)24-21(23(28)31-3)19-11-12-26(14-20(19)32-24)22(27)18-10-5-4-8-16(18)2/h4-10,13,25H,11-12,14H2,1-3H3
• InChIKey: GLTCTQBLXPBQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.693446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4480915
• LogD (pH = 7.4): 3.7501192
• Log P: 4.632462
• 摩尔折射率: 127.8417 cm^3
• 极化性: 49.111843 Å^3
• 极化表面积: 92.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.82
• 极化表面积: 92.78 Å^2