4-{[rel-(3aR,6aS)-3-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzonitrile
4-{[rel-(3aR,6aS)-3-(4-ethoxyphenyl)-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | C200-4436 |
| Compound Name: | 4-{[rel-(3aR,6aS)-3-(4-ethoxyphenyl)-2,5,5-trioxohexahydro-5lambda~6~-thieno[3,4-d]imidazol-1(2H)-yl]methyl}benzonitrile |
| Molecular Weight: | 411.48 |
| Molecular Formula: | C21 H21 N3 O4 S |
| Smiles: | CCOc1ccc(cc1)N1C(N(Cc2ccc(C#N)cc2)[C@@H]2CS(C[C@H]12)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.8804 |
| logD: | 1.8804 |
| logSw: | -2.6181 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 70.753 |
| InChI Key: | JRAJQRHTHLCIRK-UHFFFAOYSA-N |