ethyl 2-[2-({4-methyl-5-[(4-methyl-3-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-[2-({4-methyl-5-[(4-methyl-3-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-({4-methyl-5-[(4-methyl-3-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0110 |
| Compound Name: | ethyl 2-[2-({4-methyl-5-[(4-methyl-3-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 586.69 |
| Molecular Formula: | C26 H30 N6 O6 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(c2ccc(C)c(c2)[N+]([O-])=O)=O)n1C)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.9571 |
| logD: | 1.9058 |
| logSw: | -4.3068 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 127.742 |
| InChI Key: | WRXWNUSFBDPUIA-UHFFFAOYSA-N |