ethyl 2-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Chemical Structure Depiction of
ethyl 2-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Compound characteristics
| Compound ID: | K403-1043 |
| Compound Name: | ethyl 2-{2-[(5-{[2-(4-chlorophenoxy)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate |
| Molecular Weight: | 592.14 |
| Molecular Formula: | C26 H30 Cl N5 O5 S2 |
| Smiles: | CCOC(c1c2CCCCc2sc1NC(C(C)Sc1nnc(CNC(COc2ccc(cc2)[Cl])=O)n1C)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.1658 |
| logD: | 1.8641 |
| logSw: | -4.8062 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 101.829 |
| InChI Key: | XFNDGLTULGOSSB-HNNXBMFYSA-N |