3-{[(4-ethylphenyl)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-ethylphenyl)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-ethylphenyl)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: | K781-3484 |
| Compound Name: | 3-{[(4-ethylphenyl)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: | 488.61 |
| Molecular Formula: | C27 H28 N4 O3 S |
| Smiles: | CCc1ccc(cc1)NC(Nc1cc(ccc1N1CC2CC(C1)C1=CC=CC(N1C2)=O)C(O)=O)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.9873 |
| logD: | 4.093 |
| logSw: | -5.3165 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 65.622 |
| InChI Key: | HNMWFJYMOZJDLF-UHFFFAOYSA-N |