2-{[3-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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: | C258-0564 |
| Compound Name: | 2-{[3-(4-chlorophenyl)-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: | 461.97 |
| Molecular Formula: | C25 H20 Cl N3 O2 S |
| Smiles: | C1CCc2c3C(N(C(N(Cc4ccccc4C#N)c3sc2CC1)=O)c1ccc(cc1)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 5.8126 |
| logD: | 5.8126 |
| logSw: | -6.1331 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 48.415 |
| InChI Key: | LBEUXAUDHFVMNO-UHFFFAOYSA-N |