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

Systemtic Name: 6-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl]sulfanyl-pyrimidin-4-olate Openeye Name: 6-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]sulfanyl-pyrimidin-4-olate CAS Name: 6-[[(4-chlorophenyl)thio]methyl]-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]thio]-4-pyrimidinolate IUPAC Name: 6-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyrimidin-4-olate Traditional Name: 6-[[(4-chlorophenyl)thio]methyl]-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]thio]pyrimidin-4-olate Formula: C22H19ClN3O2S2- MolecularWeight: 456.98816

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)CSC3=NC(=CC(=N3)[O-])CSC4=CC=C(C=C4)Cl

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)CSC3=NC(=CC(=N3)[O-])CSC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H20ClN3O2S2/c23-17-5-7-19(8-6-17)29-13-18-11-20(27)25-22(24-18)30-14-21(28)26-10-9-15-3-1-2-4-16(15)12-26/h1-8,11H,9-10,12-14H2,(H,24,25,27)/p-1