methyl (4-{[2-(3-bromoanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
Chemical Structure Depiction of
methyl (4-{[2-(3-bromoanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
methyl (4-{[2-(3-bromoanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
Compound characteristics
| Compound ID: | F405-0043 |
| Compound Name: | methyl (4-{[2-(3-bromoanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate |
| Molecular Weight: | 460.35 |
| Molecular Formula: | C20 H18 Br N3 O3 S |
| Smiles: | COC(CC1=CC(=Nc2ccccc2N1)SCC(Nc1cccc(c1)[Br])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.1329 |
| logD: | 4.1328 |
| logSw: | -4.3039 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 64.904 |
| InChI Key: | SMRHZAZAWWXCOP-UHFFFAOYSA-N |