ethyl 4-chloro-2-{[(2-cyanoethyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 234294
• 分子式: C14H14ClN3O2S2
• 平均质量: 355.86286
• 单一同位素质量: 355.02159638
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CSCCC#N
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CSCCC#N
• InChI: InChI=1S/C14H14ClN3O2S2/c1-3-20-14(19)11-8(2)10-12(15)17-9(18-13(10)22-11)7-21-6-4-5-16/h3-4,6-7H2,1-2H3
• InChIKey: JFEFDGOIHWXLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-chloro-2-{[(2-cyanoethyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 4-chloro-2-{[(2-cyanoethyl)sulfanyl]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: ethyl 4-chloro-2-{[(2-cyanoethyl)thio]methyl}-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD06660718
• PubChem SID: 164290204
• PubChem CID: 3733272

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8403747
• LogD (pH = 7.4): 3.840375
• Log P: 3.840375
• 摩尔折射率: 90.3974 cm^3
• 极化性: 34.40941 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%