Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看![4'-{[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl]methyl}-3'-methoxybiphenyl-2-carbonitrile 分子结构式](/api/mol/59351739/svg/360x280.svg)
HCID59351739
4'-{[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl]methyl}-3'-methoxybiphenyl-2-carbonitrile
2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]benzonitrile
C32H27N3O5S565.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3OC)c2s1
- InChIKey
- NGAYBFHUILCHRW-UHFFFAOYSA-N
- 分子式
- C32H27N3O5S
- 平均分子量
- 565.6 g/mol
- 单同位素质量
- 565.16714214
COMPUTED
结构计算性质
- XLogP
- 5.8
- 极性表面积
- 128 Ų
- 氢键供体
- 0
- 氢键受体
- 7
- 可旋转键
- 9
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 1,010
ALIASES
名称与别名
SCHEMBL2773764NGAYBFHUILCHRW-UHFFFAOYSA-N4'-{[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxo-3,4-dihydrothieno[2,3-d]pyrimidin-1(2H)-yl]methyl}-3'-methoxybiphenyl-2-carbonitrile
REACTIONS
