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

• ChemBase编号: 232902
• 分子式: C17H14BrClN2O2S2
• 平均质量: 457.79226
• 单一同位素质量: 455.93685938
• SMILES: c12c(sc(c1C)C(=O)OCC)nc(nc2Cl)CSc1ccc(Br)cc1
• Canonical SMILES: CCOC(=O)c1sc2c(c1C)c(Cl)nc(n2)CSc1ccc(cc1)Br
• InChI: InChI=1S/C17H14BrClN2O2S2/c1-3-23-17(22)14-9(2)13-15(19)20-12(21-16(13)25-14)8-24-11-6-4-10(18)5-7-11/h4-7H,3,8H2,1-2H3
• InChIKey: IMEMBIIMAXUMPO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660673
• PubChem SID: 164288812
• PubChem CID: 3710560

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.4735355
• LogD (pH = 7.4): 6.4735355
• Log P: 6.4735355
• 摩尔折射率: 108.1329 cm^3
• 极化性: 41.38555 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.681

产品相关信息

• 纯度: 95%