ethyl 2-[2-({5-[(4-methyl-3-nitrobenzamido)methyl]-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({5-[(4-methyl-3-nitrobenzamido)methyl]-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({5-[(4-methyl-3-nitrobenzamido)methyl]-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0119 |
| Compound Name: | ethyl 2-[2-({5-[(4-methyl-3-nitrobenzamido)methyl]-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 679.73 |
| Molecular Formula: | C30 H29 N7 O8 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(c2ccc(C)c(c2)[N+]([O-])=O)=O)n1c1ccc(cc1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 4.9595 |
| logD: | 2.9993 |
| logSw: | -4.7811 |
| Hydrogen bond acceptors count: | 18 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 160.454 |
| InChI Key: | OAAOBJXAYYNBLB-UHFFFAOYSA-N |