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

• ChemBase编号: 536501
• 分子式: C24H26N2O5S2
• 平均质量: 486.60364
• 单一同位素质量: 486.12831394
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)C1=CCCC1
• InChI: InChI=1S/C24H26N2O5S2/c1-31-23(28)21-19-11-12-26(22(27)16-5-2-3-6-16)14-20(19)32-24(21)33(29,30)25-18-10-9-15-7-4-8-17(15)13-18/h5,9-10,13,25H,2-4,6-8,11-12,14H2,1H3
• InChIKey: BTGMLTSQAHYLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7290163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.105293
• LogD (pH = 7.4): 3.4008102
• Log P: 4.278452
• 摩尔折射率: 127.4471 cm^3
• 极化性: 49.097794 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: 4.04
• LOG S: -6.08
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4