2-(benzylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 831971
• 分子式: C15H16N2O4S2
• 平均质量: 352.42854
• 单一同位素质量: 352.055149
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H16N2O4S2/c18-14(19)13-11-6-7-16-9-12(11)22-15(13)23(20,21)17-8-10-4-2-1-3-5-10/h1-5,16-17H,6-9H2,(H,18,19)
• InChIKey: XMLGHSHRCARDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(benzylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(benzylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8394413
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6088177
• LogD (pH = 7.4): -0.709753
• Log P: -0.60951614
• 摩尔折射率: 87.5888 cm^3
• 极化性: 34.383213 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.74
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4