[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C22H21N3O5S MolecularWeight: 439.48424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=C(C#N)C(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2)N

Isomeric SMILES

C/C(=C(/C#N)\C(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2)/N

InChI

InChI=1S/C22H21N3O5S/c1-15(24)20(12-23)21(26)14-30-22(27)17-7-4-8-19(11-17)31(28,29)25-10-9-16-5-2-3-6-18(16)13-25/h2-8,11H,9-10,13-14,24H2,1H3/b20-15+