methyl 2-[methyl(2-methylpropyl)sulfamoyl]-6-{[4-(methylsulfanyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 516203
• 分子式: C22H30N2O4S3
• 平均质量: 482.6796
• 单一同位素质量: 482.13677045
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(CC2)Cc1ccc(SC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C22H30N2O4S3/c1-15(2)12-23(3)31(26,27)22-20(21(25)28-4)18-10-11-24(14-19(18)30-22)13-16-6-8-17(29-5)9-7-16/h6-9,15H,10-14H2,1-5H3
• InChIKey: UFBCFTLMKYNQQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.290553
• LogD (pH = 7.4): 4.679171
• Log P: 4.6872616
• 摩尔折射率: 129.0524 cm^3
• 极化性: 50.507534 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.74
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5