2-{[6,6-dimethyl-11-(2-methylprop-2-en-1-yl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}-N-phenylacetamide
Chemical Structure Depiction of
2-{[6,6-dimethyl-11-(2-methylprop-2-en-1-yl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}-N-phenylacetamide
2-{[6,6-dimethyl-11-(2-methylprop-2-en-1-yl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}-N-phenylacetamide
Compound characteristics
| Compound ID: | D461-0654 |
| Compound Name: | 2-{[6,6-dimethyl-11-(2-methylprop-2-en-1-yl)-7-oxo-5,6,7,11-tetrahydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-9-yl]sulfanyl}-N-phenylacetamide |
| Molecular Weight: | 485.61 |
| Molecular Formula: | C27 H27 N5 O2 S |
| Smiles: | CC(=C)CN1C2=NC3=C(C(N2C(=N1)SCC(Nc1ccccc1)=O)=O)C(C)(C)Cc1ccccc13 |
| Stereo: | ACHIRAL |
| logP: | 5.1258 |
| logD: | 5.1252 |
| logSw: | -5.0048 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 65.718 |
| InChI Key: | CBOQJWPOIYGANY-UHFFFAOYSA-N |