2-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid

• ChemBase编号: 311197
• 分子式: C12H12N2O3S2
• 平均质量: 296.36528
• 单一同位素质量: 296.02893425
• SMILES: c12c(c(=O)[nH]c(n1)SCC(=O)O)c1c(s2)CCCC1
• Canonical SMILES: OC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C12H12N2O3S2/c15-8(16)5-18-12-13-10(17)9-6-3-1-2-4-7(6)19-11(9)14-12/h1-5H2,(H,15,16)(H,13,14,17)
• InChIKey: RXADBNGYRCQTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid
• IUPAC传统名: ({3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl}sulfanyl)acetic acid
• 别名: [(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)thio]acetic acid

登记号

• CAS号: 112672-69-2
• MDL号: MFCD20502990

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0804943
• LogD (pH = 7.4): -0.4565281
• Log P: 2.6820478
• 摩尔折射率: 75.2274 cm^3
• 极化性: 27.567062 Å^3
• 极化表面积: 78.76 Å^2