化工社化工社 化学情報印刷レポート · 研究参考用
2-[2,5-Dimethyl-3-[[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Benzo[b]thiophene-3-carbonitrile, 2-[2,5-dimethyl-3-[[tetrahydro-1-(3-methylphenyl)-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene]methyl]-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro- · 2-(2,5-dimethyl-3-{(E)-[1-(3-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
![2-[2,5-Dimethyl-3-[[1-(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile の分子構造式](/img/chemical/178677693.png)
識別子と物理属性
| CAS No. | 340310-25-0 |
|---|---|
| 分子式 | C27H24N4O2S2 |
| 平均分子量 | 500.6 g/mol |
| 単同位体質量 | 500.13406837 g/mol |
| SMILES | Cc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C(=O)NC2=S)c1 |
| InChIKey | XQSRTGXRBMVFND-UHFFFAOYSA-N |
| PubChem CID | 992862 |
化学・物理的性質
| XLogP | 5.8 |
|---|---|
| 極性表面積 | 138 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 3 |
| 重原子数 | 35 |
| 形式電荷 | 0 |
| 複雑度 | 973 |
| 密度 | 1.38±0.1 g/cm3(Predicted) |
| pKa（酸解離定数） | 6.14±0.20(Predicted) |