1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one

C12H10BrNO2S — CID 55160917

IUPAC1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC(=O)c2ccc(Br)s2)c1=O
InChIInChI=1S/C12H10BrNO2S/c1-8-3-2-6-14(12(8)16)7-9(15)10-4-5-11(13)17-10/h2-6H,7H2,1H3
InChIKeyBCSBRZRNXMLLSW-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.86
Rot. Bonds3

About 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one

1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one (PubChem CID 55160917) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one
PubChem CID55160917
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one
SMILESCc1cccn(CC(=O)c2ccc(Br)s2)c1=O
InChIInChI=1S/C12H10BrNO2S/c1-8-3-2-6-14(12(8)16)7-9(15)10-4-5-11(13)17-10/h2-6H,7H2,1H3
InChIKeyBCSBRZRNXMLLSW-UHFFFAOYSA-N
XLogP2.86
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-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-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one (CID 55160917) is 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one is Cc1cccn(CC(=O)c2ccc(Br)s2)c1=O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one?
The InChIKey is BCSBRZRNXMLLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-8-3-2-6-14(12(8)16)7-9(15)10-4-5-11(13)17-10/h2-6H,7H2,1H3.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one?
1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one has a molecular weight of 312.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyridin-2-one is sourced from PubChem (CID 55160917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).