[(3S)-4-azanyl-3-cyano-2-oxidanylidene-pent-4-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate

Systemtic Name: [(3S)-4-azanyl-3-cyano-2-oxidanylidene-pent-4-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate Openeye Name: [(3S)-4-amino-3-cyano-2-oxo-pent-4-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate CAS Name: 2-(3-bromophenyl)-4-quinolinecarboxylic acid [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] ester IUPAC Name: [(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-(3-bromophenyl)quinoline-4-carboxylate Traditional Name: 2-(3-bromophenyl)cinchoninic acid [(3S)-4-amino-3-cyano-2-keto-pent-4-enyl] ester Formula: C22H16BrN3O3 MolecularWeight: 450.28474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C=C(C(C#N)C(=O)COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC(=CC=C3)Br)N

Isomeric SMILES

C=C([C@@H](C#N)C(=O)COC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC(=CC=C3)Br)N

InChI

InChI=1S/C22H16BrN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-5-4-6-15(23)9-14)26-19-8-3-2-7-16(17)19/h2-10,18H,1,12,25H2/t18-/m1/s1