3-methyl-1-(2-methylphenyl)-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
3-methyl-1-(2-methylphenyl)-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
3-methyl-1-(2-methylphenyl)-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
| Compound ID: | D361-2552 |
| Compound Name: | 3-methyl-1-(2-methylphenyl)-4-{4-[(prop-2-yn-1-yl)oxy]phenyl}-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
| Molecular Weight: | 403.5 |
| Molecular Formula: | C23 H21 N3 O2 S |
| Smiles: | Cc1ccccc1n1c2c(C(c3ccc(cc3)OCC#C)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.2102 |
| logD: | 4.21 |
| logSw: | -4.2144 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 46.539 |
| InChI Key: | KVNZQHCBWXTXIY-JOCHJYFZSA-N |