1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one

C12H9Br2NO2S — CID 62024373

IUPAC1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H9Br2NO2S/c1-7-3-2-4-11(17)15(7)6-9(16)8-5-10(13)18-12(8)14/h2-5H,6H2,1H3
InChIKeyJYWHJKHVXLEIFS-UHFFFAOYSA-N
MW391.08 g/mol
LogP3.63
Rot. Bonds3

About 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one

1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one (PubChem CID 62024373) has the molecular formula C12H9Br2NO2S and a molecular weight of 391.08 g/mol. Its IUPAC name is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one
PubChem CID62024373
Molecular FormulaC12H9Br2NO2S
Molecular Weight391.08 g/mol
Exact Mass388.87
IUPAC Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C12H9Br2NO2S/c1-7-3-2-4-11(17)15(7)6-9(16)8-5-10(13)18-12(8)14/h2-5H,6H2,1H3
InChIKeyJYWHJKHVXLEIFS-UHFFFAOYSA-N
XLogP3.63
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.08
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-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-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one (CID 62024373) is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one?
The InChIKey is JYWHJKHVXLEIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO2S/c1-7-3-2-4-11(17)15(7)6-9(16)8-5-10(13)18-12(8)14/h2-5H,6H2,1H3.
What are the key properties of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one?
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one has a molecular weight of 391.08 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-6-methylpyridin-2-one is sourced from PubChem (CID 62024373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).