4-{[rel-(3aR,6aS)-3-(3,5-dimethylphenyl)-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzonitrile
Chemical Structure Depiction of
4-{[rel-(3aR,6aS)-3-(3,5-dimethylphenyl)-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzonitrile
4-{[rel-(3aR,6aS)-3-(3,5-dimethylphenyl)-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | C200-4646 |
| Compound Name: | 4-{[rel-(3aR,6aS)-3-(3,5-dimethylphenyl)-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzonitrile |
| Molecular Weight: | 395.48 |
| Molecular Formula: | C21 H21 N3 O3 S |
| Smiles: | Cc1cc(C)cc(c1)N1C(N(Cc2ccc(C#N)cc2)[C@@H]2CS(C[C@H]12)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.5861 |
| logD: | 2.5861 |
| logSw: | -2.8855 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 63.629 |
| InChI Key: | LRGLSCCUEFXZBM-UHFFFAOYSA-N |