methyl 4-[3-methyl-1-(2-methylphenyl)-7-oxo-4,6,7,8-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
Chemical Structure Depiction of
methyl 4-[3-methyl-1-(2-methylphenyl)-7-oxo-4,6,7,8-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
methyl 4-[3-methyl-1-(2-methylphenyl)-7-oxo-4,6,7,8-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate
Compound characteristics
| Compound ID: | D361-2519 |
| Compound Name: | methyl 4-[3-methyl-1-(2-methylphenyl)-7-oxo-4,6,7,8-tetrahydro-1H-pyrazolo[3,4-e][1,4]thiazepin-4-yl]benzoate |
| Molecular Weight: | 407.49 |
| Molecular Formula: | C22 H21 N3 O3 S |
| Smiles: | Cc1ccccc1n1c2c(C(c3ccc(cc3)C(=O)OC)SCC(N2)=O)c(C)n1 |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.2216 |
| logD: | 4.2214 |
| logSw: | -4.2959 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 60.295 |
| InChI Key: | DOPXDLYKTRTDCX-HXUWFJFHSA-N |