4-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Chemical Structure Depiction of
4-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
4-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
Compound characteristics
Compound ID: | D302-0172 |
Compound Name: | 4-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one |
Molecular Weight: | 425.51 |
Molecular Formula: | C21 H23 N5 O3 S |
Smiles: | Cc1cc(C)nc(n1)n1c2c(C(c3ccc(c(c3)OC)OC)SCC(N2)=O)c(C)n1 |
Stereo: | RACEMIC MIXTURE |
logP: | 2.5294 |
logD: | 2.3848 |
logSw: | -2.9512 |
Hydrogen bond acceptors count: | 8 |
Hydrogen bond donors count: | 1 |
Polar surface area: | 71.794 |
InChI Key: | SXSKIWAXCPJEDJ-LJQANCHMSA-N |