methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate
Chemical Structure Depiction of
methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate
methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate
Compound characteristics
| Compound ID: | 6280-0862 |
| Compound Name: | methyl 2-{[4-(3-methylphenyl)-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}propanoate |
| Molecular Weight: | 454.57 |
| Molecular Formula: | C22 H22 N4 O3 S2 |
| Smiles: | CC(C(=O)OC)Sc1nnc2N(C(c3c4CCCCc4sc3n12)=O)c1cccc(C)c1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.6117 |
| logD: | 4.6117 |
| logSw: | -4.5874 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 60.518 |
| InChI Key: | VRTXVHZPCPVGLK-ZDUSSCGKSA-N |