2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone

C15H13N2OS+ — CID 8854526

IUPAC2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone
SMILESC=Cn1c[n+](CC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C15H13N2OS/c1-2-16-11-17(13-7-4-3-6-12(13)16)10-14(18)15-8-5-9-19-15/h2-9,11H,1,10H2/q+1
InChIKeyFDTZUPOYQSCUAY-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.97
Rot. Bonds4

About 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone

2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone (PubChem CID 8854526) has the molecular formula C15H13N2OS+ and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone
PubChem CID8854526
Molecular FormulaC15H13N2OS+
Molecular Weight269.35 g/mol
Exact Mass269.07
IUPAC Name2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone
SMILESC=Cn1c[n+](CC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C15H13N2OS/c1-2-16-11-17(13-7-4-3-6-12(13)16)10-14(18)15-8-5-9-19-15/h2-9,11H,1,10H2/q+1
InChIKeyFDTZUPOYQSCUAY-UHFFFAOYSA-N
XLogP2.97
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-(4-ethylphenyl)ethanone
CID 8854860
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 44656649
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
2-(2-ethyl-1H-imidazol-3-ium-3-yl)-1-thiophen-2-ylethanone
CID 87921179
1-thiophen-2-ylpropan-1-one
CID 26179
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
CID 134847075
CID 134847075
2-phenylsulfanyl-1-thiophen-2-ylethanone
CID 11042682
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
2-(2-aminobenzimidazol-1-yl)-1-thiophen-2-ylethanone
CID 82358968
1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175606

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone (CID 8854526) is 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone is C=Cn1c[n+](CC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone?
The InChIKey is FDTZUPOYQSCUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N2OS/c1-2-16-11-17(13-7-4-3-6-12(13)16)10-14(18)15-8-5-9-19-15/h2-9,11H,1,10H2/q+1.
What are the key properties of 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone?
2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone has a molecular weight of 269.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenylbenzimidazol-1-ium-1-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 8854526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).