2-{[(4-ethyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 734875
• 分子式: C14H17N3O4S3
• 平均质量: 387.49748
• 单一同位素质量: 387.03811904
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H17N3O4S3/c1-2-8-7-22-11(17-8)6-16-24(20,21)14-12(13(18)19)9-3-4-15-5-10(9)23-14/h7,15-16H,2-6H2,1H3,(H,18,19)
• InChIKey: SUSBYYQTHGCOOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8924742
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0450696
• LogD (pH = 7.4): -1.146175
• Log P: -1.0460238
• 摩尔折射率: 91.3426 cm^3
• 极化性: 35.888012 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.38
• LOG S: -3.2
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 5