methyl 6-(cyclopent-1-ene-1-carbonyl)-2-[(3,4-difluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 567446
• 分子式: C21H20F2N2O5S2
• 平均质量: 482.5207064
• 单一同位素质量: 482.07817019
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)F)F)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)F)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H20F2N2O5S2/c1-30-20(27)18-14-8-9-25(19(26)12-4-2-3-5-12)11-17(14)31-21(18)32(28,29)24-13-6-7-15(22)16(23)10-13/h4,6-7,10,24H,2-3,5,8-9,11H2,1H3
• InChIKey: IVUWRSKMFPGIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-[(3,4-difluorophenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-[(3,4-difluorophenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(1-cyclopenten-1-ylcarbonyl)-2-{[(3,4-difluorophenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.650978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3577456
• LogD (pH = 7.4): 2.668619
• Log P: 3.5561702
• 摩尔折射率: 114.9987 cm^3
• 极化性: 43.99184 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.59
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4