3,4-dihydro-1H-isoquinolin-2-yl-[3-nitro-4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone

Systemtic Name: 3,4-dihydro-1H-isoquinolin-2-yl-[3-nitro-4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone Openeye Name: 3,4-dihydro-1H-isoquinolin-2-yl-[3-nitro-4-(3-pyridylmethylsulfanyl)phenyl]methanone CAS Name: 3,4-dihydro-1H-isoquinolin-2-yl-[3-nitro-4-(3-pyridinylmethylthio)phenyl]methanone IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[3-nitro-4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone Traditional Name: 3,4-dihydro-1H-isoquinolin-2-yl-[3-nitro-4-(3-pyridylmethylthio)phenyl]methanone Formula: C22H19N3O3S MolecularWeight: 405.46956

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)C3=CC(=C(C=C3)SCC4=CN=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)C3=CC(=C(C=C3)SCC4=CN=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H19N3O3S/c26-22(24-11-9-17-5-1-2-6-19(17)14-24)18-7-8-21(20(12-18)25(27)28)29-15-16-4-3-10-23-13-16/h1-8,10,12-13H,9,11,14-15H2