5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C17H22N3O4S+ — CID 7082751

IUPAC5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)[C@H](c1c(O)n(C)c(=S)n(C)c1=O)[NH2+]CC2
InChIInChI=1S/C17H21N3O4S/c1-19-15(21)13(16(22)20(2)17(19)25)14-10-8-12(24-4)11(23-3)7-9(10)5-6-18-14/h7-8,14,18,21H,5-6H2,1-4H3/p+1/t14-/m1/s1
InChIKeyQIDQIIHIQRETDZ-CQSZACIVSA-O
MW364.45 g/mol
LogP0.38
Rot. Bonds3

About 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 7082751) has the molecular formula C17H22N3O4S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID7082751
Molecular FormulaC17H22N3O4S+
Molecular Weight364.45 g/mol
Exact Mass364.13
IUPAC Name5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)[C@H](c1c(O)n(C)c(=S)n(C)c1=O)[NH2+]CC2
InChIInChI=1S/C17H21N3O4S/c1-19-15(21)13(16(22)20(2)17(19)25)14-10-8-12(24-4)11(23-3)7-9(10)5-6-18-14/h7-8,14,18,21H,5-6H2,1-4H3/p+1/t14-/m1/s1
InChIKeyQIDQIIHIQRETDZ-CQSZACIVSA-O
XLogP0.38
TPSA82.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one with MolForge

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Related Compounds

5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 7068271
(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921357
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline
CID 6934570
6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 78454606
(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
CID 7290146
(1R)-7,8-dimethoxy-N-methyl-2,3,4,5-tetrahydro-1H-2-benzazepin-2-ium-1-carboxamide
CID 6955029
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline
CID 174628553
6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136887977
(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 7082751) is 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is COc1cc2c(cc1OC)[C@H](c1c(O)n(C)c(=S)n(C)c1=O)[NH2+]CC2.
What is the InChIKey of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QIDQIIHIQRETDZ-CQSZACIVSA-O. The full InChI is InChI=1S/C17H21N3O4S/c1-19-15(21)13(16(22)20(2)17(19)25)14-10-8-12(24-4)11(23-3)7-9(10)5-6-18-14/h7-8,14,18,21H,5-6H2,1-4H3/p+1/t14-/m1/s1.
What are the key properties of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 364.45 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 7082751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).