methyl 2-[(prop-2-en-1-yl)sulfamoyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 558314
• 分子式: C20H21F3N2O4S2
• 平均质量: 474.5169496
• 单一同位素质量: 474.08948382
• SMILES: c1(c(c2c(s1)CN(Cc1c(C(F)(F)F)cccc1)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H21F3N2O4S2/c1-3-9-24-31(27,28)19-17(18(26)29-2)14-8-10-25(12-16(14)30-19)11-13-6-4-5-7-15(13)20(21,22)23/h3-7,24H,1,8-12H2,2H3
• InChIKey: CUBXYCZPMMRMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(prop-2-en-1-yl)sulfamoyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(prop-2-en-1-yl)sulfamoyl]-6-{[2-(trifluoromethyl)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-[2-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7024837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9009957
• LogD (pH = 7.4): 4.042154
• Log P: 4.200164
• 摩尔折射率: 112.789 cm^3
• 极化性: 42.89095 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: 4.34
• LOG S: -3.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6