3-(4-ethoxyphenyl)-6-oxidanylidene-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate

Systemtic Name: 3-(4-ethoxyphenyl)-6-oxidanylidene-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Openeye Name: 3-(4-ethoxyphenyl)-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate CAS Name: 3-(4-ethoxyphenyl)-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-pyrimidinolate IUPAC Name: 3-(4-ethoxyphenyl)-6-oxo-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Traditional Name: 6-keto-3-p-phenetyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-olate Formula: C21H21N3O3S MolecularWeight: 395.47474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)C3C4=CC=CC=C4CC[NH2+]3)[O-]

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=C(C(=O)NC2=S)[C@@H]3C4=CC=CC=C4CC[NH2+]3)[O-]

InChI

InChI=1S/C21H21N3O3S/c1-2-27-15-9-7-14(8-10-15)24-20(26)17(19(25)23-21(24)28)18-16-6-4-3-5-13(16)11-12-22-18/h3-10,18,22,26H,2,11-12H2,1H3,(H,23,25,28)/t18-/m0/s1