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

• ChemBase编号: 778131
• 分子式: C23H26N2O5S2
• 平均质量: 474.59294
• 单一同位素质量: 474.12831394
• SMILES: c1(S(=O)(=O)Nc2c(c(ccc2)C)C)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1C)C)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H26N2O5S2/c1-14-7-6-10-18(15(14)2)24-32(28,29)23-20(22(27)30-3)17-11-12-25(13-19(17)31-23)21(26)16-8-4-5-9-16/h6-8,10,24H,4-5,9,11-13H2,1-3H3
• InChIKey: LAESWPRNCXOAAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7083187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.117987
• LogD (pH = 7.4): 3.417193
• Log P: 4.297609
• 摩尔折射率: 124.6483 cm^3
• 极化性: 47.984627 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: 3.42
• LOG S: -5.66
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4