2-(3-{[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-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-bromo-3-methylphenyl)-2,4,6-trioxo-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-bromo-3-methylphenyl)-2,4,6-trioxo-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: | 3609-0273 |
| Compound Name: | 2-(3-{[1-(4-bromo-3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| Molecular Weight: | 563.47 |
| Molecular Formula: | C27 H23 Br N4 O3 S |
| Smiles: | Cc1cc(ccc1[Br])N1C(C(=C/c2cc(C)n(c2C)c2c(C#N)c3CCCCc3s2)\C(NC1=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.2963 |
| logD: | 5.2798 |
| logSw: | -5.3267 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.101 |
| InChI Key: | MUGGXVRZRCLBQV-UHFFFAOYSA-N |