1-[3-(pentylsulfanyl)-6-(thiophen-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Chemical Structure Depiction of
1-[3-(pentylsulfanyl)-6-(thiophen-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
1-[3-(pentylsulfanyl)-6-(thiophen-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one
Compound characteristics
Compound ID: | 4896-4246 |
Compound Name: | 1-[3-(pentylsulfanyl)-6-(thiophen-2-yl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethan-1-one |
Molecular Weight: | 426.56 |
Molecular Formula: | C21 H22 N4 O2 S2 |
Smiles: | CCCCCSc1nc2c(c3ccccc3N(C(c3cccs3)O2)C(C)=O)nn1 |
Stereo: | RACEMIC MIXTURE |
logP: | 4.8787 |
logD: | 4.8787 |
logSw: | -4.7329 |
Hydrogen bond acceptors count: | 7 |
Polar surface area: | 55.657 |
InChI Key: | YWPMKDSYIZMKEC-FQEVSTJZSA-N |