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

Systemtic Name: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-olate Openeye Name: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-olate CAS Name: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylthio]-4-pyrimidinolate IUPAC Name: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-olate Traditional Name: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]-2-(m-anisylthio)pyrimidin-4-olate Formula: C23H22N3O3S- MolecularWeight: 420.50408

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CSC2=NC(=CC(=N2)[O-])CC(=O)N3CCC4=CC=CC=C4C3

Isomeric SMILES

COC1=CC=CC(=C1)CSC2=NC(=CC(=N2)[O-])CC(=O)N3CCC4=CC=CC=C4C3

InChI

InChI=1S/C23H23N3O3S/c1-29-20-8-4-5-16(11-20)15-30-23-24-19(12-21(27)25-23)13-22(28)26-10-9-17-6-2-3-7-18(17)14-26/h2-8,11-12H,9-10,13-15H2,1H3,(H,24,25,27)/p-1