ethyl 2-{2-[(4-benzyl-5-{[2-(4-methoxyphenyl)acetamido]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-benzyl-5-{[2-(4-methoxyphenyl)acetamido]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-benzyl-5-{[2-(4-methoxyphenyl)acetamido]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: | K403-0225 |
| Compound Name: | ethyl 2-{2-[(4-benzyl-5-{[2-(4-methoxyphenyl)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate |
| Molecular Weight: | 647.82 |
| Molecular Formula: | C33 H37 N5 O5 S2 |
| Smiles: | CCOC(c1c2CCCCCc2sc1NC(CSc1nnc(CNC(Cc2ccc(cc2)OC)=O)n1Cc1ccccc1)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 5.2553 |
| logD: | 3.204 |
| logSw: | -5.0676 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 100.91 |
| InChI Key: | QXAAPJTWOUPWEZ-UHFFFAOYSA-N |