diethyl 3-methyl-5-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]thiophene-2,4-dicarboxylate
Chemical Structure Depiction of
diethyl 3-methyl-5-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]thiophene-2,4-dicarboxylate
diethyl 3-methyl-5-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]thiophene-2,4-dicarboxylate
Compound characteristics
| Compound ID: | K403-0902 |
| Compound Name: | diethyl 3-methyl-5-[2-({4-(3-methylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanamido]thiophene-2,4-dicarboxylate |
| Molecular Weight: | 680.76 |
| Molecular Formula: | C31 H32 N6 O8 S2 |
| Smiles: | CCOC(c1c(C)c(C(=O)OCC)sc1NC(C(C)Sc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1c1cccc(C)c1)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1132 |
| logD: | 3.0803 |
| logSw: | -5.0117 |
| Hydrogen bond acceptors count: | 17 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 148.42 |
| InChI Key: | MXHDZMQJDKBSAE-IBGZPJMESA-N |