[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-bromanyl-5-methoxy-4-propoxy-benzoate

Systemtic Name: [2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-bromanyl-5-methoxy-4-propoxy-benzoate Openeye Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl] 3-bromo-5-methoxy-4-propoxy-benzoate CAS Name: 3-bromo-5-methoxy-4-propoxybenzoic acid [2-[2-(cyanomethylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate Traditional Name: 3-bromo-5-methoxy-4-propoxy-benzoic acid [2-[2-(cyanomethylthio)anilino]-2-keto-ethyl] ester Formula: C21H21BrN2O5S MolecularWeight: 493.37084

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1Br)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OC

Isomeric SMILES

CCCOC1=C(C=C(C=C1Br)C(=O)OCC(=O)NC2=CC=CC=C2SCC#N)OC

InChI

InChI=1S/C21H21BrN2O5S/c1-3-9-28-20-15(22)11-14(12-17(20)27-2)21(26)29-13-19(25)24-16-6-4-5-7-18(16)30-10-8-23/h4-7,11-12H,3,9-10,13H2,1-2H3,(H,24,25)