N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Compound characteristics
| Compound ID: | K284-5881 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-{[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide |
| Molecular Weight: | 682.71 |
| Molecular Formula: | C35 H30 N4 O9 S |
| Smiles: | COc1ccc(c(c1)OC)NC(CSC1=Nc2cc3c(cc2C(N1Cc1ccc(cc1)C(NCc1ccc2c(c1)OCO2)=O)=O)OCO3)=O |
| Stereo: | ACHIRAL |
| logP: | 4.8883 |
| logD: | 4.8882 |
| logSw: | -4.5183 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 122.041 |
| InChI Key: | PHVXTWXXVFXZSE-UHFFFAOYSA-N |