ethyl 2-{2-[(4-butyl-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-butyl-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-butyl-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: | K403-0233 |
Compound Name: | ethyl 2-{2-[(4-butyl-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: | 613.8 |
Molecular Formula: | C30 H39 N5 O5 S2 |
Smiles: | CCCCn1c(CNC(Cc2ccc(cc2)OC)=O)nnc1SCC(Nc1c(C(=O)OCC)c2CCCCCc2s1)=O |
Stereo: | ACHIRAL |
logP: | 4.9667 |
logD: | 2.9155 |
logSw: | -4.5678 |
Hydrogen bond acceptors count: | 11 |
Hydrogen bond donors count: | 2 |
Polar surface area: | 101.16 |
InChI Key: | ORNVDWRNOMXFPF-UHFFFAOYSA-N |