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

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 3-[(phenylmethylsulfanyl)methyl]-1-benzofuran-2-carboxylate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 3-(benzylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(phenylmethylthio)methyl]-2-benzofurancarboxylic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(benzylthio)methyl]coumarilic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C22H20N2O4S MolecularWeight: 408.4702

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCC2=C(OC3=CC=CC=C32)C(=O)OCC(=O)NCCC#N

Isomeric SMILES

C1=CC=C(C=C1)CSCC2=C(OC3=CC=CC=C32)C(=O)OCC(=O)NCCC#N

InChI

InChI=1S/C22H20N2O4S/c23-11-6-12-24-20(25)13-27-22(26)21-18(17-9-4-5-10-19(17)28-21)15-29-14-16-7-2-1-3-8-16/h1-5,7-10H,6,12-15H2,(H,24,25)