1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0165 |
| Compound Name: | 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(methylsulfanyl)phenyl]-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 411.55 |
| Molecular Formula: | C20 H21 N5 O S2 |
| Smiles: | Cc1cc(C)nc(n1)n1c2c(C(c3ccc(cc3)SC)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.5983 |
| logD: | 3.4537 |
| logSw: | -3.7667 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.533 |
| InChI Key: | IOPKUBKIUMIKIQ-GOSISDBHSA-N |