1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one

C15H18N3O2S+ — CID 7441666

IUPAC1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
SMILESCCn1c(O)c([C@@H]2[NH2+]CCc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C15H17N3O2S/c1-2-18-14(20)11(13(19)17-15(18)21)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16,20H,2,7-8H2,1H3,(H,17,19,21)/p+1/t12-/m1/s1
InChIKeyXZKJQIXAZDOUMR-GFCCVEGCSA-O
MW304.40 g/mol
LogP0.84
Rot. Bonds2

About 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one

1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one (PubChem CID 7441666) has the molecular formula C15H18N3O2S+ and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
PubChem CID7441666
Molecular FormulaC15H18N3O2S+
Molecular Weight304.40 g/mol
Exact Mass304.11
IUPAC Name1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
SMILESCCn1c(O)c([C@@H]2[NH2+]CCc3ccccc32)c(=O)[nH]c1=S
InChIInChI=1S/C15H17N3O2S/c1-2-18-14(20)11(13(19)17-15(18)21)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16,20H,2,7-8H2,1H3,(H,17,19,21)/p+1/t12-/m1/s1
InChIKeyXZKJQIXAZDOUMR-GFCCVEGCSA-O
XLogP0.84
TPSA74.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one?
The IUPAC name of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one (CID 7441666) is 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one.
What is the SMILES notation for 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one?
The canonical SMILES for 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one is CCn1c(O)c([C@@H]2[NH2+]CCc3ccccc32)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one?
The InChIKey is XZKJQIXAZDOUMR-GFCCVEGCSA-O. The full InChI is InChI=1S/C15H17N3O2S/c1-2-18-14(20)11(13(19)17-15(18)21)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16,20H,2,7-8H2,1H3,(H,17,19,21)/p+1/t12-/m1/s1.
What are the key properties of 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one?
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one has a molecular weight of 304.40 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one is sourced from PubChem (CID 7441666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).