ethyl 2-[2-({5-[(4-butoxybenzamido)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-butoxybenzamido)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-butoxybenzamido)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: | K403-0048 |
| Compound Name: | ethyl 2-[2-({5-[(4-butoxybenzamido)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: | 599.77 |
| Molecular Formula: | C29 H37 N5 O5 S2 |
| Smiles: | CCCCOc1ccc(cc1)C(NCc1nnc(n1C)SCC(Nc1c(C(=O)OCC)c2CCCCCc2s1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.0412 |
| logD: | 2.99 |
| logSw: | -4.5619 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 102.079 |
| InChI Key: | PRBFHEPKHXNJQO-UHFFFAOYSA-N |