3-{[(4-bromophenyl)carbamothioyl]amino}-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzoic acid
Chemical Structure Depiction of
3-{[(4-bromophenyl)carbamothioyl]amino}-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzoic acid
3-{[(4-bromophenyl)carbamothioyl]amino}-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzoic acid
Compound characteristics
| Compound ID: | K781-4997 |
| Compound Name: | 3-{[(4-bromophenyl)carbamothioyl]amino}-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzoic acid |
| Molecular Weight: | 539.45 |
| Molecular Formula: | C25 H23 Br N4 O3 S |
| Smiles: | C1C2CN(CC1C1=CC=CC(N1C2)=O)c1ccc(cc1NC(Nc1ccc(cc1)[Br])=S)C(O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.8906 |
| logD: | 3.9962 |
| logSw: | -5.7174 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 65.622 |
| InChI Key: | WEDYIDFENQCOIN-UHFFFAOYSA-N |