4-(2H-1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
4-(2H-1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D361-1779 |
| Compound Name: | 4-(2H-1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylphenyl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 427.91 |
| Molecular Formula: | C21 H18 Cl N3 O3 S |
| Smiles: | Cc1ccc(cc1[Cl])n1c2c(C(c3ccc4c(c3)OCO4)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.7993 |
| logD: | 4.7988 |
| logSw: | -5.045 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.538 |
| InChI Key: | BLHKOQUJXLHUJT-HXUWFJFHSA-N |