2-(3-{[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Chemical Structure Depiction of
2-(3-{[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-(3-{[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Compound characteristics
| Compound ID: | 3288-0567 |
| Compound Name: | 2-(3-{[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| Molecular Weight: | 514.67 |
| Molecular Formula: | C28 H26 N4 O2 S2 |
| Smiles: | CCc1ccc(cc1)N1C(C(=C\c2cc(C)n(c2C)c2c(C#N)c3CCCCc3s2)\C(NC1=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3349 |
| logD: | 5.2291 |
| logSw: | -5.31 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 60.939 |
| InChI Key: | OIDYDUOSPYGNRL-UHFFFAOYSA-N |