3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one

C21H17NO2S — CID 142479968

IUPAC3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one
SMILESO=c1[nH]cc(SCCc2ccc(C#Cc3ccccc3)cc2)cc1O
InChIInChI=1S/C21H17NO2S/c23-20-14-19(15-22-21(20)24)25-13-12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,14-15,23H,12-13H2,(H,22,24)
InChIKeyFQUAGPZFCGAHGF-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.82
Rot. Bonds4

About 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one

3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one (PubChem CID 142479968) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one
PubChem CID142479968
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one
SMILESO=c1[nH]cc(SCCc2ccc(C#Cc3ccccc3)cc2)cc1O
InChIInChI=1S/C21H17NO2S/c23-20-14-19(15-22-21(20)24)25-13-12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,14-15,23H,12-13H2,(H,22,24)
InChIKeyFQUAGPZFCGAHGF-UHFFFAOYSA-N
XLogP3.82
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one?
The IUPAC name of 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one (CID 142479968) is 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one?
The canonical SMILES for 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one is O=c1[nH]cc(SCCc2ccc(C#Cc3ccccc3)cc2)cc1O.
What is the InChIKey of 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one?
The InChIKey is FQUAGPZFCGAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c23-20-14-19(15-22-21(20)24)25-13-12-18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-11,14-15,23H,12-13H2,(H,22,24).
What are the key properties of 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one?
3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one has a molecular weight of 347.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[2-[4-(2-phenylethynyl)phenyl]ethylsulfanyl]-1H-pyridin-2-one is sourced from PubChem (CID 142479968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).