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

• ChemBase编号: 501439
• 分子式: C13H15N3O4S3
• 平均质量: 373.4709
• 单一同位素质量: 373.02246898
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H15N3O4S3/c1-7-6-21-10(16-7)5-15-23(19,20)13-11(12(17)18)8-2-3-14-4-9(8)22-13/h6,14-15H,2-5H2,1H3,(H,17,18)
• InChIKey: HTLVBJULYSWCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-methyl-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-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(4-methyl-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: 2.9015727
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.745627
• LogD (pH = 7.4): -1.8467108
• Log P: -1.746629
• 摩尔折射率: 86.7157 cm^3
• 极化性: 34.070004 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: 0.85
• LOG S: -2.65
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 4