N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide
Compound characteristics
| Compound ID: | K284-5630 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[6-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]butanamide |
| Molecular Weight: | 594.04 |
| Molecular Formula: | C29 H24 Cl N3 O7 S |
| Smiles: | C(CC(NCc1ccc2c(c1)OCO2)=O)CN1C(=Nc2cc3c(cc2C1=O)OCO3)SCC(c1ccc(cc1)[Cl])=O |
| Stereo: | ACHIRAL |
| logP: | 4.2575 |
| logD: | 4.2575 |
| logSw: | -4.6149 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 97.699 |
| InChI Key: | NTBPLXCCOFVORI-UHFFFAOYSA-N |