1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one

C14H13NO2S — CID 63172786

IUPAC1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one
SMILESCc1cccn(Cc2ccc(C#CCO)s2)c1=O
InChIInChI=1S/C14H13NO2S/c1-11-4-2-8-15(14(11)17)10-13-7-6-12(18-13)5-3-9-16/h2,4,6-8,16H,9-10H2,1H3
InChIKeyNWBLSMVODOXMME-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.61
Rot. Bonds2

About 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one

1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one (PubChem CID 63172786) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one
PubChem CID63172786
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one
SMILESCc1cccn(Cc2ccc(C#CCO)s2)c1=O
InChIInChI=1S/C14H13NO2S/c1-11-4-2-8-15(14(11)17)10-13-7-6-12(18-13)5-3-9-16/h2,4,6-8,16H,9-10H2,1H3
InChIKeyNWBLSMVODOXMME-UHFFFAOYSA-N
XLogP1.61
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one (CID 63172786) is 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one is Cc1cccn(Cc2ccc(C#CCO)s2)c1=O.
What is the InChIKey of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one?
The InChIKey is NWBLSMVODOXMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-11-4-2-8-15(14(11)17)10-13-7-6-12(18-13)5-3-9-16/h2,4,6-8,16H,9-10H2,1H3.
What are the key properties of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one?
1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one has a molecular weight of 259.33 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylpyridin-2-one is sourced from PubChem (CID 63172786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).