2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone

C13H15N2OS+ — CID 3132391

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
SMILESCN(C)c1cc[n+](CC(=O)c2cccs2)cc1
InChIInChI=1S/C13H15N2OS/c1-14(2)11-5-7-15(8-6-11)10-12(16)13-4-3-9-17-13/h3-9H,10H2,1-2H3/q+1
InChIKeyVNPQQYCUCONHPT-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.98
Rot. Bonds4

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone (PubChem CID 3132391) has the molecular formula C13H15N2OS+ and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
PubChem CID3132391
Molecular FormulaC13H15N2OS+
Molecular Weight247.34 g/mol
Exact Mass247.09
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
SMILESCN(C)c1cc[n+](CC(=O)c2cccs2)cc1
InChIInChI=1S/C13H15N2OS/c1-14(2)11-5-7-15(8-6-11)10-12(16)13-4-3-9-17-13/h3-9H,10H2,1-2H3/q+1
InChIKeyVNPQQYCUCONHPT-UHFFFAOYSA-N
XLogP1.98
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.98
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-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 12012700
1-thiophen-2-ylpropan-1-one
CID 26179
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxy-1-thiophen-2-ylethanone
CID 672167
2-[4-(4-fluorophenyl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone;hydrobromide
CID 126957880
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
N-methyl-4-oxo-N-phenyl-4-thiophen-2-ylbutanamide
CID 94102437
N-[3-(dimethylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108796402
1-thiophen-2-ylpentane-1,4-dione
CID 2741853

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone (CID 3132391) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone is CN(C)c1cc[n+](CC(=O)c2cccs2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
The InChIKey is VNPQQYCUCONHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2OS/c1-14(2)11-5-7-15(8-6-11)10-12(16)13-4-3-9-17-13/h3-9H,10H2,1-2H3/q+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone has a molecular weight of 247.34 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 3132391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).