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

• ChemBase编号: 509740
• 分子式: C21H22N2O5S2
• 平均质量: 446.53978
• 单一同位素质量: 446.09701381
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H22N2O5S2/c1-28-20(25)18-16-11-12-23(19(24)14-7-5-6-8-14)13-17(16)29-21(18)30(26,27)22-15-9-3-2-4-10-15/h2-4,7,9-10,22H,5-6,8,11-13H2,1H3
• InChIKey: NTZGVFSDEJDZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-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: 5.6928587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.086205
• LogD (pH = 7.4): 2.388348
• Log P: 3.2707663
• 摩尔折射率: 114.5659 cm^3
• 极化性: 44.46922 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: 3.03
• LOG S: -4.94
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4