methyl 6-cyclopentanecarbonyl-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 563141
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)C1CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)C1CCCC1
• InChI: InChI=1S/C22H26N2O5S2/c1-14-7-3-6-10-17(14)23-31(27,28)22-19(21(26)29-2)16-11-12-24(13-18(16)30-22)20(25)15-8-4-5-9-15/h3,6-7,10,15,23H,4-5,8-9,11-13H2,1-2H3
• InChIKey: PQNNDCFMOGEMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-cyclopentanecarbonyl-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-cyclopentanecarbonyl-2-[(2-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclopentylcarbonyl)-2-{[(2-methylphenyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7077346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7539942
• LogD (pH = 7.4): 3.0533073
• Log P: 3.9338
• 摩尔折射率: 118.7312 cm^3
• 极化性: 46.47428 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: 2.75
• LOG S: -4.5
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4