[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 3-(cyclohexylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(cyclohexylthio)methyl]-2-benzofurancarboxylic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(cyclohexylthio)methyl]coumarilic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C21H24N2O4S MolecularWeight: 400.49126

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C21H24N2O4S/c22-11-6-12-23-19(24)13-26-21(25)20-17(14-28-15-7-2-1-3-8-15)16-9-4-5-10-18(16)27-20/h4-5,9-10,15H,1-3,6-8,12-14H2,(H,23,24)