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

• ChemBase编号: 604126
• 分子式: C12H16N2O6S2
• 平均质量: 348.39524
• 单一同位素质量: 348.04497824
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C12H16N2O6S2/c15-9(16)2-1-4-14-22(19,20)12-10(11(17)18)7-3-5-13-6-8(7)21-12/h13-14H,1-6H2,(H,15,16)(H,17,18)
• InChIKey: OZWRGWKWFMOWIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.57572
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.624742
• LogD (pH = 7.4): -5.877811
• Log P: -2.6104047
• 摩尔折射率: 78.5152 cm^3
• 极化性: 31.049316 Å^3
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -0.61
• LOG S: -3.29
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 6