methyl 2-(ethylsulfamoyl)-6-[4-(trifluoromethyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 476039
• 分子式: C19H19F3N2O5S2
• 平均质量: 476.4897696
• 单一同位素质量: 476.06874838
• SMILES: c1(c(c2c(s1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC2)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O5S2/c1-3-23-31(27,28)18-15(17(26)29-2)13-8-9-24(10-14(13)30-18)16(25)11-4-6-12(7-5-11)19(20,21)22/h4-7,23H,3,8-10H2,1-2H3
• InChIKey: FFUQPIATEHXFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(ethylsulfamoyl)-6-[4-(trifluoromethyl)benzoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(ethylsulfamoyl)-6-[4-(trifluoromethyl)benzoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(ethylamino)sulfonyl]-6-[4-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.667895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1797132
• LogD (pH = 7.4): 3.0208344
• Log P: 3.1823175
• 摩尔折射率: 108.704 cm^3
• 极化性: 41.02716 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: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.57
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 3