6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate

Systemtic Name: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]-2-(phenylmethylsulfanyl)pyrimidin-4-olate Openeye Name: 2-benzylsulfanyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]pyrimidin-4-olate CAS Name: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(phenylmethylthio)-4-pyrimidinolate IUPAC Name: 2-benzylsulfanyl-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrimidin-4-olate Traditional Name: 2-(benzylthio)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]pyrimidin-4-olate Formula: C22H20N3O2S- MolecularWeight: 390.4781

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)CC3=CC(=NC(=N3)SCC4=CC=CC=C4)[O-]

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)CC3=CC(=NC(=N3)SCC4=CC=CC=C4)[O-]

InChI

InChI=1S/C22H21N3O2S/c26-20-12-19(23-22(24-20)28-15-16-6-2-1-3-7-16)13-21(27)25-11-10-17-8-4-5-9-18(17)14-25/h1-9,12H,10-11,13-15H2,(H,23,24,26)/p-1