5-[(E)-2-(4-bromophenyl)ethenyl]-3-chloro-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 249538
• 分子式: C18H14BrClN2S
• 平均质量: 405.73916
• 单一同位素质量: 403.97495914
• SMILES: c12c(sc3c2CCCC3)nc(nc1Cl)/C=C/c1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)/C=C/c1nc(Cl)c2c(n1)sc1c2CCCC1
• InChI: InChI=1S/C18H14BrClN2S/c19-12-8-5-11(6-9-12)7-10-15-21-17(20)16-13-3-1-2-4-14(13)23-18(16)22-15/h5-10H,1-4H2/b10-7+
• InChIKey: HPUOTMIPOSAUMP-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(E)-2-(4-bromophenyl)ethenyl]-3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 5-[(E)-2-(4-bromophenyl)ethenyl]-3-chloro-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 2-[2-(4-bromophenyl)vinyl]-4-chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

登记号

• MDL号: MFCD06655888
• PubChem SID: 164305448
• PubChem CID: 6235489

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.5426884
• LogD (pH = 7.4): 7.5426903
• Log P: 7.5426903
• 摩尔折射率: 101.9648 cm^3
• 极化性: 38.38919 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 169 - 170°C
• 疏水性(logP): 6.344

产品相关信息

• 纯度: 95%