4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one

C18H15NO3S — CID 54681481

IUPAC4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one
SMILESO=c1oc(-c2ccncc2)cc(O)c1SCCc1ccccc1
InChIInChI=1S/C18H15NO3S/c20-15-12-16(14-6-9-19-10-7-14)22-18(21)17(15)23-11-8-13-4-2-1-3-5-13/h1-7,9-10,12,20H,8,11H2
InChIKeyQYCAGARHBLPUDC-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.74
Rot. Bonds5

About 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one

4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one (PubChem CID 54681481) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one
PubChem CID54681481
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one
SMILESO=c1oc(-c2ccncc2)cc(O)c1SCCc1ccccc1
InChIInChI=1S/C18H15NO3S/c20-15-12-16(14-6-9-19-10-7-14)22-18(21)17(15)23-11-8-13-4-2-1-3-5-13/h1-7,9-10,12,20H,8,11H2
InChIKeyQYCAGARHBLPUDC-UHFFFAOYSA-N
XLogP3.74
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089
6-(3-chlorophenyl)-4-hydroxy-3-(4-phenylbutylsulfanyl)pyran-2-one
CID 54681276
methyl 2-[[3-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoate
CID 54710562
4-[[2-[4-hydroxy-6-oxo-5-(2-phenylethylsulfanyl)pyran-2-yl]phenoxy]methyl]benzoic acid
CID 54737104
3-benzylsulfanyl-4-hydroxy-6-(2,3,4-trimethoxyphenyl)pyran-2-one
CID 54681268
4-hydroxy-6-(4-phenylbutyl)-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
CID 67755432
4-hydroxy-3-(1-phenylpropyl)-6-[4-(pyridin-3-ylmethoxy)phenyl]pyran-2-one
CID 54681354
3-(2-cyclohexyl-5-propan-2-ylphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
CID 54681364
2-(2-phenylethylsulfanyl)phenol
CID 10823369
4-(4-phenylbutyl)pyridine;hydrochloride
CID 117066828
4-(2-naphthalen-2-ylsulfanylethyl)pyridine
CID 3627632
4-(6-phenylhexyl)pyridine;hydrochloride
CID 117067698

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one (CID 54681481) is 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one is O=c1oc(-c2ccncc2)cc(O)c1SCCc1ccccc1.
What is the InChIKey of 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one?
The InChIKey is QYCAGARHBLPUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-15-12-16(14-6-9-19-10-7-14)22-18(21)17(15)23-11-8-13-4-2-1-3-5-13/h1-7,9-10,12,20H,8,11H2.
What are the key properties of 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one?
4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one has a molecular weight of 325.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-phenylethylsulfanyl)-6-pyridin-4-ylpyran-2-one is sourced from PubChem (CID 54681481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).