5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride

C15H16BrClN2O3S — CID 10273597

IUPAC5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride
SMILESCOCCNC(=O)c1cc(Br)c[n+](CC(=O)c2cccs2)c1.[Cl-]
InChIInChI=1S/C15H15BrN2O3S.ClH/c1-21-5-4-17-15(20)11-7-12(16)9-18(8-11)10-13(19)14-3-2-6-22-14;/h2-3,6-9H,4-5,10H2,1H3;1H
InChIKeyFWPYHJUWZQBBST-UHFFFAOYSA-N
MW419.73 g/mol
LogP-0.94
Rot. Bonds7

About 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride

5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride (PubChem CID 10273597) has the molecular formula C15H16BrClN2O3S and a molecular weight of 419.73 g/mol. Its IUPAC name is 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride
PubChem CID10273597
Molecular FormulaC15H16BrClN2O3S
Molecular Weight419.73 g/mol
Exact Mass417.98
IUPAC Name5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride
SMILESCOCCNC(=O)c1cc(Br)c[n+](CC(=O)c2cccs2)c1.[Cl-]
InChIInChI=1S/C15H15BrN2O3S.ClH/c1-21-5-4-17-15(20)11-7-12(16)9-18(8-11)10-13(19)14-3-2-6-22-14;/h2-3,6-9H,4-5,10H2,1H3;1H
InChIKeyFWPYHJUWZQBBST-UHFFFAOYSA-N
XLogP-0.94
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.73
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
[2-[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]hydrazinyl] propanoate
CID 10273197
N-(3-bromo-4-methoxybutyl)thiophene-2-carboxamide
CID 106245034
2-[3-bromo-5-(5-phenyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 10298282
N-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 86985377
N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17150440
N-(2-methoxyethyl)-4-thiophen-2-ylthiophene-2-carboxamide
CID 71690068
2,4-dibromo-N-(2-methoxyethyl)benzamide
CID 103882043
1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide bromide
CID 2858941
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
2,5-dibromo-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 34673873
1-(2-oxo-2-thiophen-2-ylethyl)-N'-phenylpyridin-1-ium-3-carbohydrazide
CID 10136774

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride (CID 10273597) is 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride is COCCNC(=O)c1cc(Br)c[n+](CC(=O)c2cccs2)c1.[Cl-].
What is the InChIKey of 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride?
The InChIKey is FWPYHJUWZQBBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3S.ClH/c1-21-5-4-17-15(20)11-7-12(16)9-18(8-11)10-13(19)14-3-2-6-22-14;/h2-3,6-9H,4-5,10H2,1H3;1H.
What are the key properties of 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride?
5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride has a molecular weight of 419.73 g/mol, XLogP of -0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methoxyethyl)-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 10273597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).