methyl 2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetate

• ChemBase编号: 123754
• 分子式: C9H8N2O3S
• 平均质量: 224.23642
• 单一同位素质量: 224.02556313
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C9H8N2O3S/c1-14-7(12)4-11-5-10-6-2-3-15-8(6)9(11)13/h2-3,5H,4H2,1H3
• InChIKey: YEFDVYILYCUXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetate
• IUPAC传统名: methyl 2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetate
• 别名: methyl 2-(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetate

登记号

• PubChem SID: 162218107
• PubChem CID: 9171211

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48512506
• LogD (pH = 7.4): 0.48517594
• Log P: 0.4851766
• 摩尔折射率: 55.5397 cm^3
• 极化性: 20.107363 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true