1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide

C12H11BrN2O2S — CID 2858941

IUPAC1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+](CC(=O)c2cccs2)c1.[Br-]
InChIInChI=1S/C12H10N2O2S.BrH/c13-12(16)9-3-1-5-14(7-9)8-10(15)11-4-2-6-17-11;/h1-7H,8H2,(H-,13,16);1H
InChIKeyDLJKPQVFJDGWIQ-UHFFFAOYSA-N
MW327.20 g/mol
LogP-1.98
Rot. Bonds4

About 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide

1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide (PubChem CID 2858941) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
PubChem CID2858941
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[n+](CC(=O)c2cccs2)c1.[Br-]
InChIInChI=1S/C12H10N2O2S.BrH/c13-12(16)9-3-1-5-14(7-9)8-10(15)11-4-2-6-17-11;/h1-7H,8H2,(H-,13,16);1H
InChIKeyDLJKPQVFJDGWIQ-UHFFFAOYSA-N
XLogP-1.98
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
CID 10136774
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate
CID 10273197
1-(2-oxo-2-thiophen-2-ylethyl)-N'-pyridin-2-ylpyridin-1-ium-3-carbohydrazide
CID 22992348
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
2-[3-(2-oxo-2-thiophen-2-ylethyl)imidazol-3-ium-1-yl]-1-phenylethanone bromide
CID 87925530
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
2-(4-benzylpyridin-1-ium-1-yl)-1-thiophen-2-ylethanone bromide
CID 12012698
benzamide;thiophene-2-carboxamide
CID 174752818
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide (CID 2858941) is 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide is NC(=O)c1ccc[n+](CC(=O)c2cccs2)c1.[Br-].
What is the InChIKey of 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide?
The InChIKey is DLJKPQVFJDGWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S.BrH/c13-12(16)9-3-1-5-14(7-9)8-10(15)11-4-2-6-17-11;/h1-7H,8H2,(H-,13,16);1H.
What are the key properties of 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide?
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide has a molecular weight of 327.20 g/mol, XLogP of -1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 2858941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).