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

• ChemBase编号: 3326
• 分子式: C10H10N2O5S
• 平均质量: 270.2618
• 单一同位素质量: 270.03104243
• SMILES: OC(=O)C(=O)Nc1c(C(=O)O)c2c(CNCC2)s1
• Canonical SMILES: O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: ZIBMATWHOAGNTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carboxyformamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(carboxyformamido)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-(Oxalyl-Amino)-4,5,6,7-Tetrahydro-Thieno[2,3-C]Pyridine-3-Carboxylic Acid

登记号

• PubChem SID: 160966767; 46504628
• PubChem CID: 444766

理论计算性质

JChem

• Acid pKa: 1.67267
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.5673823
• LogD (pH = 7.4): -4.786952
• Log P: -1.4681726
• 摩尔折射率: 62.5795 cm^3
• 极化性: 23.263317 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.37
• LOG S: -3.33
• 溶解度: 1.28e-01 g/l

详细说明

DrugBank - DB03670

Drug information: experimental