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

• ChemBase编号: 658949
• 分子式: C21H21ClN2O5S2
• 平均质量: 480.98484
• 单一同位素质量: 480.05804146
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H21ClN2O5S2/c1-29-20(26)18-16-10-11-24(19(25)13-4-2-3-5-13)12-17(16)30-21(18)31(27,28)23-15-8-6-14(22)7-9-15/h4,6-9,23H,2-3,5,10-12H2,1H3
• InChIKey: QDCDVGBHZMQMRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6840625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6873963
• LogD (pH = 7.4): 2.99128
• Log P: 3.874811
• 摩尔折射率: 119.3707 cm^3
• 极化性: 46.383385 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: 3.76
• LOG S: -5.67
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4