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

• ChemBase编号: 704053
• 分子式: C17H18N2O4S2
• 平均质量: 378.46582
• 单一同位素质量: 378.07079907
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H18N2O4S2/c20-16(21)15-13-6-7-18-9-14(13)24-17(15)25(22,23)19-12-5-4-10-2-1-3-11(10)8-12/h4-5,8,18-19H,1-3,6-7,9H2,(H,20,21)
• InChIKey: MZKHGDHPPWODCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8377335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.270527
• LogD (pH = 7.4): -0.51410455
• Log P: 0.32885608
• 摩尔折射率: 95.635 cm^3
• 极化性: 37.17547 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.74
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3