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

C12H8Br3NO2S — CID 83132877

IUPAC5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(=O)c2cc(Br)sc2Br)c1=O
InChIInChI=1S/C12H8Br3NO2S/c1-6-2-7(13)4-16(12(6)18)5-9(17)8-3-10(14)19-11(8)15/h2-4H,5H2,1H3
InChIKeyMWCQSOFFSHJUOU-UHFFFAOYSA-N
MW469.98 g/mol
LogP4.39
Rot. Bonds3

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

5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one (PubChem CID 83132877) has the molecular formula C12H8Br3NO2S and a molecular weight of 469.98 g/mol. Its IUPAC name is 5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one
PubChem CID83132877
Molecular FormulaC12H8Br3NO2S
Molecular Weight469.98 g/mol
Exact Mass466.78
IUPAC Name5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCc1cc(Br)cn(CC(=O)c2cc(Br)sc2Br)c1=O
InChIInChI=1S/C12H8Br3NO2S/c1-6-2-7(13)4-16(12(6)18)5-9(17)8-3-10(14)19-11(8)15/h2-4H,5H2,1H3
InChIKeyMWCQSOFFSHJUOU-UHFFFAOYSA-N
XLogP4.39
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 54.39
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-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one (CID 83132877) is 5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one is Cc1cc(Br)cn(CC(=O)c2cc(Br)sc2Br)c1=O.
What is the InChIKey of 5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The InChIKey is MWCQSOFFSHJUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3NO2S/c1-6-2-7(13)4-16(12(6)18)5-9(17)8-3-10(14)19-11(8)15/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one?
5-bromo-1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one has a molecular weight of 469.98 g/mol, XLogP of 4.39, 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-dibromothiophen-3-yl)-2-oxoethyl]-3-methylpyridin-2-one is sourced from PubChem (CID 83132877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).