2-{[3-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: | C258-0588 |
| Compound Name: | 2-{[3-(4-ethoxyphenyl)-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: | 471.58 |
| Molecular Formula: | C27 H25 N3 O3 S |
| Smiles: | CCOc1ccc(cc1)N1C(c2c3CCCCCc3sc2N(Cc2ccccc2C#N)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.5868 |
| logD: | 5.5868 |
| logSw: | -5.2993 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 55.538 |
| InChI Key: | IWQCCFPRYHUHIE-UHFFFAOYSA-N |