2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile
Chemical Structure Depiction of
2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile
2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile
Compound characteristics
| Compound ID: | C258-0523 |
| Compound Name: | 2-{[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]methyl}benzonitrile |
| Molecular Weight: | 455.58 |
| Molecular Formula: | C27 H25 N3 O2 S |
| Smiles: | Cc1ccc(cc1C)N1C(c2c3CCCCCc3sc2N(Cc2ccccc2C#N)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 6.3504 |
| logD: | 6.3504 |
| logSw: | -5.4519 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 48.415 |
| InChI Key: | PUOGAOWTEOXWNS-UHFFFAOYSA-N |