ethyl 2-[2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4-phenyl-thiophene-3-carboxylate

Systemtic Name: ethyl 2-[2-(3-azanyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4-phenyl-thiophene-3-carboxylate Openeye Name: ethyl 2-[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4-phenyl-thiophene-3-carboxylate CAS Name: 2-[[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]-1-oxobutyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[2-(3-amino-5-phenethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4-phenylthiophene-3-carboxylate Traditional Name: 2-[2-[3-amino-5-(phenethylthio)-1,2,4-triazol-4-yl]butanoylamino]-4-phenyl-thiophene-3-carboxylic acid ethyl ester Formula: C27H29N5O3S2 MolecularWeight: 535.68086

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=C(C(=CS1)C2=CC=CC=C2)C(=O)OCC)N3C(=NN=C3SCCC4=CC=CC=C4)N

Isomeric SMILES

CCC(C(=O)NC1=C(C(=CS1)C2=CC=CC=C2)C(=O)OCC)N3C(=NN=C3SCCC4=CC=CC=C4)N

InChI

InChI=1S/C27H29N5O3S2/c1-3-21(32-26(28)30-31-27(32)36-16-15-18-11-7-5-8-12-18)23(33)29-24-22(25(34)35-4-2)20(17-37-24)19-13-9-6-10-14-19/h5-14,17,21H,3-4,15-16H2,1-2H3,(H2,28,30)(H,29,33)