methyl (4-{[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
Chemical Structure Depiction of
methyl (4-{[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
methyl (4-{[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate
Compound characteristics
| Compound ID: | F405-0055 |
| Compound Name: | methyl (4-{[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl}-1H-1,5-benzodiazepin-2-yl)acetate |
| Molecular Weight: | 475.95 |
| Molecular Formula: | C22 H22 Cl N3 O5 S |
| Smiles: | COC(CC1=CC(=Nc2ccccc2N1)SCC(Nc1cc(c(cc1OC)OC)[Cl])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.6237 |
| logD: | 3.6183 |
| logSw: | -3.8659 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 79.467 |
| InChI Key: | LBTWMHLJMSBGJI-UHFFFAOYSA-N |