1-(3-chloro-4-methylphenyl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
1-(3-chloro-4-methylphenyl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
1-(3-chloro-4-methylphenyl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
Compound ID: | D361-1840 |
Compound Name: | 1-(3-chloro-4-methylphenyl)-4-{3-methoxy-4-[(prop-2-yn-1-yl)oxy]phenyl}-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
Molecular Weight: | 467.97 |
Molecular Formula: | C24 H22 Cl N3 O3 S |
Smiles: | Cc1ccc(cc1[Cl])n1c2c(C(c3ccc(c(c3)OC)OCC#C)SCC(N2)=O)c(C)n1 |
Stereo: | RACEMIC MIXTURE |
logP: | 4.7071 |
logD: | 4.7065 |
logSw: | -4.9982 |
Hydrogen bond acceptors count: | 6 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 54.557 |
InChI Key: | YURTWZOLBZTOCH-HSZRJFAPSA-N |