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

• ChemBase编号: 744101
• 分子式: C19H24N2O4S3
• 平均质量: 440.59986
• 单一同位素质量: 440.08982026
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(SC)cc1)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H24N2O4S3/c1-4-20-28(23,24)19-17(18(22)25-2)15-9-10-21(12-16(15)27-19)11-13-5-7-14(26-3)8-6-13/h5-8,20H,4,9-12H2,1-3H3
• InChIKey: FEPYLVXVMYJGKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.717262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1748712
• LogD (pH = 7.4): 3.4188273
• Log P: 3.5760903
• 摩尔折射率: 115.1601 cm^3
• 极化性: 45.00137 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.96
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4