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

• ChemBase编号: 635974
• 分子式: C13H13N3O4S2
• 平均质量: 339.39002
• 单一同位素质量: 339.03474791
• SMILES: c1(S(=O)(=O)Nc2cnccc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C13H13N3O4S2/c17-12(18)11-9-3-5-15-7-10(9)21-13(11)22(19,20)16-8-2-1-4-14-6-8/h1-2,4,6,15-16H,3,5,7H2,(H,17,18)
• InChIKey: DHYWXBFUBNGDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7030232
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9110683
• LogD (pH = 7.4): -2.5919573
• Log P: -1.8937542
• 摩尔折射率: 80.5969 cm^3
• 极化性: 31.708035 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.43
• LOG S: -2.04
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 3