5-[(1R)-2-ethanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-(2-methylphenyl)-2-sulfanylidene-pyrimidine-4,6-diolate

Systemtic Name: 5-[(1R)-2-ethanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-(2-methylphenyl)-2-sulfanylidene-pyrimidine-4,6-diolate Openeye Name: 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-(o-tolyl)-2-thioxo-pyrimidine-4,6-diolate CAS Name: 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidine-4,6-diolate IUPAC Name: 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-(2-methylphenyl)-2-sulfanylidenepyrimidine-4,6-diolate Traditional Name: 5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-1-(o-tolyl)-2-thioxo-pyrimidine-4,6-diolate Formula: C22H19N3O3S-2 MolecularWeight: 405.46956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=C(C(=NC2=S)[O-])C3C4=CC=CC=C4CCN3C(=O)C)[O-]

Isomeric SMILES

CC1=CC=CC=C1N2C(=C(C(=NC2=S)[O-])[C@H]3C4=CC=CC=C4CCN3C(=O)C)[O-]

InChI

InChI=1S/C22H21N3O3S/c1-13-7-3-6-10-17(13)25-21(28)18(20(27)23-22(25)29)19-16-9-5-4-8-15(16)11-12-24(19)14(2)26/h3-10,19,28H,11-12H2,1-2H3,(H,23,27,29)/p-2/t19-/m1/s1