2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide

C17H15BrN2O2S — CID 87925530

IUPAC2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(Cn1cc[n+](CC(=O)c2cccs2)c1)c1ccccc1.[Br-]
InChIInChI=1S/C17H15N2O2S.BrH/c20-15(14-5-2-1-3-6-14)11-18-8-9-19(13-18)12-16(21)17-7-4-10-22-17;/h1-10,13H,11-12H2;1H/q+1;/p-1
InChIKeyGFMIEKZCZNWLPR-UHFFFAOYSA-M
MW391.29 g/mol
LogP-0.39
Rot. Bonds6

About 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide

2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide (PubChem CID 87925530) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
PubChem CID87925530
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(Cn1cc[n+](CC(=O)c2cccs2)c1)c1ccccc1.[Br-]
InChIInChI=1S/C17H15N2O2S.BrH/c20-15(14-5-2-1-3-6-14)11-18-8-9-19(13-18)12-16(21)17-7-4-10-22-17;/h1-10,13H,11-12H2;1H/q+1;/p-1
InChIKeyGFMIEKZCZNWLPR-UHFFFAOYSA-M
XLogP-0.39
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
CID 10136774
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 87987175
2-imidazol-1-yl-1-thiophen-2-ylethanone
CID 14264751
1-phenyl-2-(1,3-thiazol-3-ium-3-yl)ethanone;pyridine;bromide
CID 87377730

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide (CID 87925530) is 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide is O=C(Cn1cc[n+](CC(=O)c2cccs2)c1)c1ccccc1.[Br-].
What is the InChIKey of 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is GFMIEKZCZNWLPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N2O2S.BrH/c20-15(14-5-2-1-3-6-14)11-18-8-9-19(13-18)12-16(21)17-7-4-10-22-17;/h1-10,13H,11-12H2;1H/q+1;/p-1.
What are the key properties of 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide?
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 391.29 g/mol, XLogP of -0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 87925530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).