methyl 2-(diethylsulfamoyl)-6-(3,4,5-trifluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 672385
• 分子式: C20H21F3N2O5S2
• 平均质量: 490.5163496
• 单一同位素质量: 490.08439844
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)c1cc(c(c(c1)F)F)F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc(F)c(c(c1)F)F)CC
• InChI: InChI=1S/C20H21F3N2O5S2/c1-4-25(5-2)32(28,29)20-16(19(27)30-3)12-6-7-24(10-15(12)31-20)18(26)11-8-13(21)17(23)14(22)9-11/h8-9H,4-7,10H2,1-3H3
• InChIKey: YIUHWMBJADPYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-(3,4,5-trifluorobenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-(3,4,5-trifluorobenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(3,4,5-trifluorobenzoyl)-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): 3.3130589
• LogD (pH = 7.4): 3.3130589
• Log P: 3.3130589
• 摩尔折射率: 113.0248 cm^3
• 极化性: 42.745537 Å^3
• 极化表面积: 83.99 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: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.53
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 3