2-[(1,3-thiazol-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 630751
• 分子式: C12H13N3O4S3
• 平均质量: 359.44432
• 单一同位素质量: 359.00681891
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1nccs1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1nccs1
• InChI: InChI=1S/C12H13N3O4S3/c16-11(17)10-7-1-2-13-5-8(7)21-12(10)22(18,19)15-6-9-14-3-4-20-9/h3-4,13,15H,1-2,5-6H2,(H,16,17)
• InChIKey: RXVXZRVQDIXMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,3-thiazol-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(1,3-thiazol-2-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1,3-thiazol-2-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.924311
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8770356
• LogD (pH = 7.4): -1.9780743
• Log P: -1.8781363
• 摩尔折射率: 82.1242 cm^3
• 极化性: 32.331688 Å^3
• 极化表面积: 108.39 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: 6
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 4