methyl 2-[(3,5-dimethylphenyl)sulfamoyl]-6-[2-(methylsulfanyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 744064
• 分子式: C20H24N2O5S3
• 平均质量: 468.60996
• 单一同位素质量: 468.08473488
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)CSC)CC2)C(=O)OC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H24N2O5S3/c1-12-7-13(2)9-14(8-12)21-30(25,26)20-18(19(24)27-3)15-5-6-22(10-16(15)29-20)17(23)11-28-4/h7-9,21H,5-6,10-11H2,1-4H3
• InChIKey: VTEJHFBTJFQYCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.694038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2076826
• LogD (pH = 7.4): 2.5095952
• Log P: 3.3918624
• 摩尔折射率: 119.6514 cm^3
• 极化性: 46.520653 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: 3.37
• LOG S: -4.51
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4