ethyl 2-[2-({5-[(4-tert-butylbenzamido)methyl]-4-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-({5-[(4-tert-butylbenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-({5-[(4-tert-butylbenzamido)methyl]-4-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: | K403-0106 |
| Compound Name: | ethyl 2-[2-({5-[(4-tert-butylbenzamido)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 583.77 |
| Molecular Formula: | C29 H37 N5 O4 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(c2ccc(cc2)C(C)(C)C)=O)n1C)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.4034 |
| logD: | 3.3521 |
| logSw: | -5.2669 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 94.661 |
| InChI Key: | UKRSAXKFECPWQK-UHFFFAOYSA-N |