methyl (4-{[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
Chemical Structure Depiction of
methyl (4-{[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
methyl (4-{[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
Compound characteristics
| Compound ID: | F405-0100 |
| Compound Name: | methyl (4-{[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate |
| Molecular Weight: | 474.37 |
| Molecular Formula: | C21 H20 Br N3 O3 S |
| Smiles: | Cc1cc(ccc1[Br])NC(CSC1C=C(CC(=O)OC)Nc2ccccc2N=1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4994 |
| logD: | 4.4994 |
| logSw: | -4.3061 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 64.904 |
| InChI Key: | NKDBETAXPGLGMR-UHFFFAOYSA-N |