[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(5-bromanylpyridin-2-yl)sulfanylbenzoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-(5-bromanylpyridin-2-yl)sulfanylbenzoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-[(5-bromo-2-pyridyl)sulfanyl]benzoate CAS Name: 2-[(5-bromo-2-pyridinyl)thio]benzoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-(5-bromopyridin-2-yl)sulfanylbenzoate Traditional Name: 2-[(5-bromo-2-pyridyl)thio]benzoic acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C17H14BrN3O3S MolecularWeight: 420.28036

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)OCC(=O)NCCC#N)SC2=NC=C(C=C2)Br

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)OCC(=O)NCCC#N)SC2=NC=C(C=C2)Br

InChI

InChI=1S/C17H14BrN3O3S/c18-12-6-7-16(21-10-12)25-14-5-2-1-4-13(14)17(23)24-11-15(22)20-9-3-8-19/h1-2,4-7,10H,3,9,11H2,(H,20,22)