1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one

C14H14N2OS — CID 62962135

IUPAC1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccc(C#CCN)s2)c(=O)c1
InChIInChI=1S/C14H14N2OS/c1-11-6-8-16(14(17)9-11)10-13-5-4-12(18-13)3-2-7-15/h4-6,8-9H,7,10,15H2,1H3
InChIKeyGNMYIBLREPWQDI-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.58
Rot. Bonds2

About 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one

1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one (PubChem CID 62962135) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one
PubChem CID62962135
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one
SMILESCc1ccn(Cc2ccc(C#CCN)s2)c(=O)c1
InChIInChI=1S/C14H14N2OS/c1-11-6-8-16(14(17)9-11)10-13-5-4-12(18-13)3-2-7-15/h4-6,8-9H,7,10,15H2,1H3
InChIKeyGNMYIBLREPWQDI-UHFFFAOYSA-N
XLogP1.58
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one?
The IUPAC name of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one (CID 62962135) is 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one is Cc1ccn(Cc2ccc(C#CCN)s2)c(=O)c1.
What is the InChIKey of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one?
The InChIKey is GNMYIBLREPWQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-11-6-8-16(14(17)9-11)10-13-5-4-12(18-13)3-2-7-15/h4-6,8-9H,7,10,15H2,1H3.
What are the key properties of 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one?
1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one has a molecular weight of 258.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 62962135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).