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

• ChemBase编号: 582850
• 分子式: C21H21FN2O5S2
• 平均质量: 464.5302432
• 单一同位素质量: 464.087592
• SMILES: c1(S(=O)(=O)Nc2cc(F)ccc2)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)F)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H21FN2O5S2/c1-29-20(26)18-16-9-10-24(19(25)13-5-2-3-6-13)12-17(16)30-21(18)31(27,28)23-15-8-4-7-14(22)11-15/h4-5,7-8,11,23H,2-3,6,9-10,12H2,1H3
• InChIKey: NSOUZNRCBRMCSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.617501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2034578
• LogD (pH = 7.4): 2.5221047
• Log P: 3.4134681
• 摩尔折射率: 114.7823 cm^3
• 极化性: 44.215477 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: 3.19
• LOG S: -5.26
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4