[2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-[(phenylmethylsulfanyl)methyl]-1-benzofuran-2-carboxylate

Systemtic Name: [2-[bis(2-cyanoethyl)amino]-2-oxidanylidene-ethyl] 3-[(phenylmethylsulfanyl)methyl]-1-benzofuran-2-carboxylate Openeye Name: [2-[bis(2-cyanoethyl)amino]-2-oxo-ethyl] 3-(benzylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(phenylmethylthio)methyl]-2-benzofurancarboxylic acid [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(benzylthio)methyl]coumarilic acid [2-[bis(2-cyanoethyl)amino]-2-keto-ethyl] ester Formula: C25H23N3O4S MolecularWeight: 461.53282

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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)N(CCC#N)CCC#N

Isomeric SMILES

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

InChI

InChI=1S/C25H23N3O4S/c26-12-6-14-28(15-7-13-27)23(29)16-31-25(30)24-21(20-10-4-5-11-22(20)32-24)18-33-17-19-8-2-1-3-9-19/h1-5,8-11H,6-7,14-18H2