methyl [4-({2-[3-(methylsulfanyl)anilino]-2-oxoethyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate
Chemical Structure Depiction of
methyl [4-({2-[3-(methylsulfanyl)anilino]-2-oxoethyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate
methyl [4-({2-[3-(methylsulfanyl)anilino]-2-oxoethyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate
Compound characteristics
| Compound ID: | F405-0045 |
| Compound Name: | methyl [4-({2-[3-(methylsulfanyl)anilino]-2-oxoethyl}sulfanyl)-1H-1,5-benzodiazepin-2-yl]acetate |
| Molecular Weight: | 427.54 |
| Molecular Formula: | C21 H21 N3 O3 S2 |
| Smiles: | COC(CC1=CC(=Nc2ccccc2N1)SCC(Nc1cccc(c1)SC)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.7858 |
| logD: | 3.7858 |
| logSw: | -4.0543 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 64.904 |
| InChI Key: | LWBJJBAGNNPPAK-UHFFFAOYSA-N |