methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 451667
• 分子式: C20H25ClN2O4S3
• 平均质量: 489.0715
• 单一同位素质量: 488.06649797
• SMILES: c1(c(c2c(s1)CN(CC2)C(CSC)C)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CSCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H25ClN2O4S3/c1-13(12-28-3)23-9-8-16-17(11-23)29-20(18(16)19(24)27-2)30(25,26)22-10-14-4-6-15(21)7-5-14/h4-7,13,22H,8-12H2,1-3H3
• InChIKey: LXCBMGVKLPDWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(4-chlorophenyl)methyl]sulfamoyl}-6-[1-(methylsulfanyl)propan-2-yl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorobenzyl)amino]sulfonyl}-6-[1-methyl-2-(methylthio)ethyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7171288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.547118
• LogD (pH = 7.4): 4.2174406
• Log P: 4.255693
• 摩尔折射率: 124.0021 cm^3
• 极化性: 48.76063 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 4.88
• LOG S: -4.94
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6