4-(2H-1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D302-0491 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 413.88 |
| Molecular Formula: | C20 H16 Cl N3 O3 S |
| Smiles: | Cc1c2C(c3ccc4c(c3)OCO4)SCC(Nc2n(c2ccc(cc2)[Cl])n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.1442 |
| logD: | 4.1442 |
| logSw: | -4.7629 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.538 |
| InChI Key: | TWHWIJDRAAEYHP-LJQANCHMSA-N |