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

• ChemBase编号: 538652
• 分子式: C14H17N3O4S3
• 平均质量: 387.49748
• 单一同位素质量: 387.03811904
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N(C(c1scnc1)C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(C(c1cncs1)C)C
• InChI: InChI=1S/C14H17N3O4S3/c1-8(10-5-16-7-22-10)17(2)24(20,21)14-12(13(18)19)9-3-4-15-6-11(9)23-14/h5,7-8,15H,3-4,6H2,1-2H3,(H,18,19)
• InChIKey: DHCVOTAZQWFAKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.999265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1771753
• LogD (pH = 7.4): -1.2658532
• Log P: -1.178124
• 摩尔折射率: 91.8968 cm^3
• 极化性: 35.965363 Å^3
• 极化表面积: 99.6 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: 2
• Log P: 0.19
• LOG S: -2.19
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 4