4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0492 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 409.46 |
| Molecular Formula: | C21 H19 N3 O4 S |
| Smiles: | Cc1c2C(c3ccc4c(c3)OCO4)SCC(Nc2n(c2ccc(cc2)OC)n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 3.5319 |
| logD: | 3.5318 |
| logSw: | -3.8478 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.081 |
| InChI Key: | SRMYAWDWJIYJML-HXUWFJFHSA-N |