4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one

C13H16N2OS — CID 62987494

IUPAC4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one
SMILESCc1ccn(CCNCc2cccs2)c(=O)c1
InChIInChI=1S/C13H16N2OS/c1-11-4-6-15(13(16)9-11)7-5-14-10-12-3-2-8-17-12/h2-4,6,8-9,14H,5,7,10H2,1H3
InChIKeyPPSXKLXAKXALFJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.01
Rot. Bonds5

About 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one

4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one (PubChem CID 62987494) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one
PubChem CID62987494
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one
SMILESCc1ccn(CCNCc2cccs2)c(=O)c1
InChIInChI=1S/C13H16N2OS/c1-11-4-6-15(13(16)9-11)7-5-14-10-12-3-2-8-17-12/h2-4,6,8-9,14H,5,7,10H2,1H3
InChIKeyPPSXKLXAKXALFJ-UHFFFAOYSA-N
XLogP2.01
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one?
The IUPAC name of 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one (CID 62987494) is 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one?
The canonical SMILES for 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one is Cc1ccn(CCNCc2cccs2)c(=O)c1.
What is the InChIKey of 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one?
The InChIKey is PPSXKLXAKXALFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-11-4-6-15(13(16)9-11)7-5-14-10-12-3-2-8-17-12/h2-4,6,8-9,14H,5,7,10H2,1H3.
What are the key properties of 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one?
4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one has a molecular weight of 248.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(thiophen-2-ylmethylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 62987494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).