methyl 2-(cyclopropylsulfamoyl)-6-(3,4-dimethylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 860926
• 分子式: C21H24N2O5S2
• 平均质量: 448.55566
• 单一同位素质量: 448.11266388
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)c1cc(c(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N2O5S2/c1-12-4-5-14(10-13(12)2)19(24)23-9-8-16-17(11-23)29-21(18(16)20(25)28-3)30(26,27)22-15-6-7-15/h4-5,10,15,22H,6-9,11H2,1-3H3
• InChIKey: DVAPJPRPPUKEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-(3,4-dimethylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-(3,4-dimethylbenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-(3,4-dimethylbenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6569157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4373977
• LogD (pH = 7.4): 3.2753496
• Log P: 3.4400682
• 摩尔折射率: 115.2753 cm^3
• 极化性: 44.366055 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: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.14
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4