1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0170 |
| Compound Name: | 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 425.51 |
| Molecular Formula: | C21 H23 N5 O3 S |
| Smiles: | CCOc1cc(ccc1O)C1c2c(C)nn(c3nc(C)cc(C)n3)c2NC(CS1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 2.6313 |
| logD: | 2.4848 |
| logSw: | -2.8184 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 80.292 |
| InChI Key: | PSVNDHKEXNLRLE-LJQANCHMSA-N |