2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

C11H9Br2NOS — CID 24747037

IUPAC2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1cccc(Br)c1)c1cccs1.[Br-]
InChIInChI=1S/C11H9BrNOS.BrH/c12-9-3-1-5-13(7-9)8-10(14)11-4-2-6-15-11;/h1-7H,8H2;1H/q+1;/p-1
InChIKeyLIUUKEVAZNNCDS-UHFFFAOYSA-M
MW363.07 g/mol
LogP-0.31
Rot. Bonds3

About 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide

2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (PubChem CID 24747037) has the molecular formula C11H9Br2NOS and a molecular weight of 363.07 g/mol. Its IUPAC name is 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
PubChem CID24747037
Molecular FormulaC11H9Br2NOS
Molecular Weight363.07 g/mol
Exact Mass360.88
IUPAC Name2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1cccc(Br)c1)c1cccs1.[Br-]
InChIInChI=1S/C11H9BrNOS.BrH/c12-9-3-1-5-13(7-9)8-10(14)11-4-2-6-15-11;/h1-7H,8H2;1H/q+1;/p-1
InChIKeyLIUUKEVAZNNCDS-UHFFFAOYSA-M
XLogP-0.31
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.07
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Dimethylamino-1-(2-oxo-2-thiophen-2-yl-ethyl)-pyridinium
CID 24746845
(E)-1-Pyridin-2-yl-3-thiophen-2-yl-propenone
CID 6244095
2-(1-Oxidopyridin-1-ium-2-yl)sulfanyl-1-thiophen-2-ylethanone
CID 2342471
2-(5-Ethyl-2-methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone chloride
CID 16309063
(E)-1-Pyridin-2-yl-3-thiophen-3-yl-propenone
CID 11535860
2-(4-Methylpyridyl)-1-(2-thienyl)ethan-1-one
CID 411986
3-(4-Pyridinyl)-1-(2-thienyl)-2-propen-1-one
CID 10104719
1-[2-Oxo-2-(thiophen-2-yl)ethyl]pyridin-1-ium iodide
CID 2767446
2-Bromo-1-(5-pyridin-2-yl-thiophen-2-yl)-ethanone
CID 2776201
4-Methyl-1-(2-oxo-2-(thiophen-2-yl)ethyl)pyridin-1-ium bromide
CID 2859152
4-(Dimethylamino)-1-[2-oxo-2-(2-thienyl)ethyl]pyridinium
CID 3132391
2-(3-Methylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone
CID 411987

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide (CID 24747037) is 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide is O=C(C[n+]1cccc(Br)c1)c1cccs1.[Br-].
What is the InChIKey of 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
The InChIKey is LIUUKEVAZNNCDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9BrNOS.BrH/c12-9-3-1-5-13(7-9)8-10(14)11-4-2-6-15-11;/h1-7H,8H2;1H/q+1;/p-1.
What are the key properties of 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide?
2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide has a molecular weight of 363.07 g/mol, XLogP of -0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 24747037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).