2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-3-yl)-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
Chemical Structure Depiction of
2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-3-yl)-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-3-yl)-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
Compound characteristics
| Compound ID: | V004-4345 |
| Compound Name: | 2-[3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-(thiophen-3-yl)-1,4,6,7-tetrahydro-8H-pyrazolo[3,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide |
| Molecular Weight: | 583.15 |
| Molecular Formula: | C29 H28 Cl F N4 O2 S2 |
| Smiles: | CC(C)(C)c1c2C(c3ccsc3)SCC(N(CC(NCc3ccc(cc3)F)=O)c2n(c2ccccc2[Cl])n1)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 6.2463 |
| logD: | 6.2463 |
| logSw: | -6.0361 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 55.485 |
| InChI Key: | PKPWIZSWXSSUPH-SANMLTNESA-N |