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

Systemtic Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C18H20N3O2S- MolecularWeight: 342.4353

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC(=O)N2CCC3=CC=CC=C3C2)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC(=O)N2CCC3=CC=CC=C3C2)[O-]

InChI

InChI=1S/C18H21N3O2S/c1-2-5-15-10-16(22)20-18(19-15)24-12-17(23)21-9-8-13-6-3-4-7-14(13)11-21/h3-4,6-7,10H,2,5,8-9,11-12H2,1H3,(H,19,20,22)/p-1