5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one

C13H12BrNO2S — CID 60665450

IUPAC5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(Br)ccc2=O)c(C)s1
InChIInChI=1S/C13H12BrNO2S/c1-8-5-11(9(2)18-8)12(16)7-15-6-10(14)3-4-13(15)17/h3-6H,7H2,1-2H3
InChIKeyCAYAAIPYHRGCFC-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.17
Rot. Bonds3

About 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one

5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one (PubChem CID 60665450) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one
PubChem CID60665450
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one
SMILESCc1cc(C(=O)Cn2cc(Br)ccc2=O)c(C)s1
InChIInChI=1S/C13H12BrNO2S/c1-8-5-11(9(2)18-8)12(16)7-15-6-10(14)3-4-13(15)17/h3-6H,7H2,1-2H3
InChIKeyCAYAAIPYHRGCFC-UHFFFAOYSA-N
XLogP3.17
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one (CID 60665450) is 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one is Cc1cc(C(=O)Cn2cc(Br)ccc2=O)c(C)s1.
What is the InChIKey of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one?
The InChIKey is CAYAAIPYHRGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-5-11(9(2)18-8)12(16)7-15-6-10(14)3-4-13(15)17/h3-6H,7H2,1-2H3.
What are the key properties of 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one?
5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one has a molecular weight of 326.22 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 60665450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).