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

C22H19NO2S — CID 142480080

IUPAC3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one
SMILESO=c1[nH]cc(SCCCc2ccc(C#Cc3ccccc3)cc2)cc1O
InChIInChI=1S/C22H19NO2S/c24-21-15-20(16-23-22(21)25)26-14-4-7-18-9-12-19(13-10-18)11-8-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-13,15-16,24H,4,7,14H2,(H,23,25)
InChIKeySTMVUMFCEIULSG-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.21
Rot. Bonds5

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

3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one (PubChem CID 142480080) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one
PubChem CID142480080
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one
SMILESO=c1[nH]cc(SCCCc2ccc(C#Cc3ccccc3)cc2)cc1O
InChIInChI=1S/C22H19NO2S/c24-21-15-20(16-23-22(21)25)26-14-4-7-18-9-12-19(13-10-18)11-8-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-13,15-16,24H,4,7,14H2,(H,23,25)
InChIKeySTMVUMFCEIULSG-UHFFFAOYSA-N
XLogP4.21
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one?
The IUPAC name of 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one (CID 142480080) is 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one?
The canonical SMILES for 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one is O=c1[nH]cc(SCCCc2ccc(C#Cc3ccccc3)cc2)cc1O.
What is the InChIKey of 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one?
The InChIKey is STMVUMFCEIULSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c24-21-15-20(16-23-22(21)25)26-14-4-7-18-9-12-19(13-10-18)11-8-17-5-2-1-3-6-17/h1-3,5-6,9-10,12-13,15-16,24H,4,7,14H2,(H,23,25).
What are the key properties of 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one?
3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one has a molecular weight of 361.47 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[3-[4-(2-phenylethynyl)phenyl]propylsulfanyl]-1H-pyridin-2-one is sourced from PubChem (CID 142480080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).