Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
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 분자 구조식](/img/chemical/178677693.png)
식별자 및 물리적 특성
| CAS No. | 340310-25-0 |
|---|---|
| 분자식 | C27H24N4O2S2 |
| 평균 분자량 | 500.6 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 5.8 |
|---|---|
| 극성 표면적 | 138 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 35 |
| 형식 전하 | 0 |
| 복잡도 | 973 |
| 밀도 | 1.38±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | 6.14±0.20(Predicted) |