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

• ChemBase编号: 834155
• 分子式: C20H19F3N2O5S2
• 平均质量: 488.5004696
• 单一同位素质量: 488.06874838
• SMILES: c1(c(c2c(s1)CN(C(=O)c1cc(C(F)(F)F)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O5S2/c1-3-8-24-32(28,29)19-16(18(27)30-2)14-7-9-25(11-15(14)31-19)17(26)12-5-4-6-13(10-12)20(21,22)23/h3-6,10,24H,1,7-9,11H2,2H3
• InChIKey: WZDCEMCZPWCTNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.654667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5540748
• LogD (pH = 7.4): 3.391372
• Log P: 3.5567594
• 摩尔折射率: 113.1181 cm^3
• 极化性: 42.580017 Å^3
• 极化表面积: 92.78 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: 3.91
• LOG S: -5.8
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5