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

Systemtic Name: 1-(4-ethoxyphenyl)-6-oxidanyl-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one Openeye Name: 1-(4-ethoxyphenyl)-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-one CAS Name: 1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-pyrimidinone IUPAC Name: 1-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one Traditional Name: 6-hydroxy-1-p-phenetyl-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-thioxo-pyrimidin-4-one Formula: C21H22N3O3S+ MolecularWeight: 396.48268

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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)/p+1/t18-/m0/s1