2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid

• ChemBase编号: 1835
• 分子式: C10H9NO5S2
• 平均质量: 287.31216
• 单一同位素质量: 286.99221439
• SMILES: S1Cc2c(CC1)c(c(s2)NC(=O)C(=O)O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)Nc1sc2c(c1C(=O)O)CCSC2
• InChI: InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
• InChIKey: ZPDVRWNOCOREGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• IUPAC传统名: 2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid
• 别名: 2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid

登记号

• PubChem SID: 46505435; 160965290
• PubChem CID: 1521

理论计算性质

JChem

• Acid pKa: 1.9784435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.619708
• LogD (pH = 7.4): -4.4487977
• Log P: 2.36415
• 摩尔折射率: 67.0302 cm^3
• 极化性: 24.794712 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.68
• LOG S: -3.73
• 溶解度: 5.30e-02 g/l

详细说明

DrugBank - DB02072

Drug information: experimental