diethyl 5-{2-[(4-butyl-5-{[2-(4-chlorophenoxy)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
Chemical Structure Depiction of
diethyl 5-{2-[(4-butyl-5-{[2-(4-chlorophenoxy)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
diethyl 5-{2-[(4-butyl-5-{[2-(4-chlorophenoxy)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
Compound characteristics
| Compound ID: | K403-0400 |
| Compound Name: | diethyl 5-{2-[(4-butyl-5-{[2-(4-chlorophenoxy)acetamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate |
| Molecular Weight: | 652.19 |
| Molecular Formula: | C28 H34 Cl N5 O7 S2 |
| Smiles: | CCCCn1c(CNC(COc2ccc(cc2)[Cl])=O)nnc1SCC(Nc1c(C(=O)OCC)c(C)c(C(=O)OCC)s1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.5576 |
| logD: | 2.6831 |
| logSw: | -4.9077 |
| Hydrogen bond acceptors count: | 14 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 121.617 |
| InChI Key: | VTGIXJCQFMKYHB-UHFFFAOYSA-N |