3-methyl-2-{[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]sulfanyl}-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
Chemical Structure Depiction of
3-methyl-2-{[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]sulfanyl}-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
3-methyl-2-{[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]sulfanyl}-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
Compound characteristics
| Compound ID: | D325-0596 |
| Compound Name: | 3-methyl-2-{[2-oxo-2-(2-oxo-2H-1-benzopyran-3-yl)ethyl]sulfanyl}-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one |
| Molecular Weight: | 498.6 |
| Molecular Formula: | C29 H26 N2 O4 S |
| Smiles: | CN1C(=NC2=C(C1=O)C1(CCCCC1)Cc1ccccc12)SCC(C1=Cc2ccccc2OC1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.848 |
| logD: | 4.848 |
| logSw: | -4.6813 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 59.755 |
| InChI Key: | QNGAQIRKRCJQOL-UHFFFAOYSA-N |