ethyl 2-[2-({4-(2,5-dimethylphenyl)-5-[(4-nitrobenzamido)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-(2,5-dimethylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Available: 299 mg
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mg
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Compound characteristics

Compound ID: K403-0095
Compound Name: ethyl 2-[2-({4-(2,5-dimethylphenyl)-5-[(4-nitrobenzamido)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular Weight: 648.76
Molecular Formula: C31 H32 N6 O6 S2
Smiles: CCOC(c1c2CCCCc2sc1NC(CSc1nnc(CNC(c2ccc(cc2)[N+]([O-])=O)=O)n1c1cc(C)ccc1C)=O)=O
Stereo: ACHIRAL
logP: 5.5443
logD: 3.5841
logSw: -5.3498
Hydrogen bond acceptors count: 14
Hydrogen bond donors count: 2
Polar surface area: 127.072
InChI Key: JCHUXXHIAIUIIV-UHFFFAOYSA-N
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