1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one

C13H15NOS — CID 116622558

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one
SMILESCCc1ccc(Cn2ccc(C)cc2=O)s1
InChIInChI=1S/C13H15NOS/c1-3-11-4-5-12(16-11)9-14-7-6-10(2)8-13(14)15/h4-8H,3,9H2,1-2H3
InChIKeyPUONOIUYXOHUTB-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.83
Rot. Bonds3

About 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one

1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one (PubChem CID 116622558) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one
PubChem CID116622558
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one
SMILESCCc1ccc(Cn2ccc(C)cc2=O)s1
InChIInChI=1S/C13H15NOS/c1-3-11-4-5-12(16-11)9-14-7-6-10(2)8-13(14)15/h4-8H,3,9H2,1-2H3
InChIKeyPUONOIUYXOHUTB-UHFFFAOYSA-N
XLogP2.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one (CID 116622558) is 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one is CCc1ccc(Cn2ccc(C)cc2=O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one?
The InChIKey is PUONOIUYXOHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-3-11-4-5-12(16-11)9-14-7-6-10(2)8-13(14)15/h4-8H,3,9H2,1-2H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one?
1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one has a molecular weight of 233.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-4-methylpyridin-2-one is sourced from PubChem (CID 116622558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).