1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Chemical Structure Depiction of
1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one
Compound characteristics
| Compound ID: | F579-0838 |
| Compound Name: | 1-{3-[(2-methylpropyl)sulfanyl]-6-[4-(methylsulfanyl)phenyl][1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}ethan-1-one |
| Molecular Weight: | 452.6 |
| Molecular Formula: | C23 H24 N4 O2 S2 |
| Smiles: | [H]c1ccc2c(c1)c1c(nc(nn1)SCC(C)C)OC(c1ccc(cc1)SC)N2C(C)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1016 |
| logD: | 5.1016 |
| logSw: | -4.9257 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 54.639 |
| InChI Key: | NTFIIHAUWURDTA-QFIPXVFZSA-N |