ethyl 2-[2-({4-(4-bromophenyl)-5-[(2-phenoxyacetamido)methyl]-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-({4-(4-bromophenyl)-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[2-({4-(4-bromophenyl)-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-0336 |
| Compound Name: | ethyl 2-[2-({4-(4-bromophenyl)-5-[(2-phenoxyacetamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 684.63 |
| Molecular Formula: | C30 H30 Br N5 O5 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(COc2ccccc2)=O)n1c1ccc(cc1)[Br])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.3828 |
| logD: | 3.4227 |
| logSw: | -5.3087 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 101.277 |
| InChI Key: | NVWDUSMOFDWMBA-UHFFFAOYSA-N |