1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide

C16H14BrNO2S — CID 3041321

IUPAC1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc3sccc3c2)cc1.[Br-]
InChIInChI=1S/C16H14NO2S.BrH/c1-19-14-4-2-12(3-5-14)15(18)11-17-8-6-16-13(10-17)7-9-20-16;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyYLZMVHZDRJRGEP-UHFFFAOYSA-M
MW364.26 g/mol
LogP0.08
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide

1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide (PubChem CID 3041321) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide
PubChem CID3041321
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccc3sccc3c2)cc1.[Br-]
InChIInChI=1S/C16H14NO2S.BrH/c1-19-14-4-2-12(3-5-14)15(18)11-17-8-6-16-13(10-17)7-9-20-16;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyYLZMVHZDRJRGEP-UHFFFAOYSA-M
XLogP0.08
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 50.08
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

3-(4-Methoxy-phenyl)-1-methyl-5-thiophen-2-yl-1H-[2,4'']bipyridinyl-6-one
CID 10970792
5-(4-Methoxyphenyl)-1-methyl-3-(4-methylthiophen-2-yl)-6-pyridin-4-ylpyridin-2-one
CID 11784052
1-Benzyl-4-[3-(5,6-dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-propyl]-pyridinium
CID 10387306
4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-thiophen-3-ylmethyl-pyridinium
CID 10410110
5-(4-Methoxyphenyl)-1-methyl-6-pyridin-4-yl-3-thiophen-3-ylpyridin-2-one
CID 10571452
6-(6-Methoxy-3-pyridinyl)-2-thiophen-3-ylchromen-4-one
CID 44202175
3-[1-(Cyclobutylmethyl)pyridin-1-ium-4-yl]-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one bromide
CID 44320133
1-(5,6-Dimethoxy-1-benzothiophen-2-yl)-3-(1-prop-2-enylpyridin-1-ium-4-yl)propan-1-one bromide
CID 44320163
3-[1-(Cyclopropylmethyl)pyridin-1-ium-4-yl]-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one bromide
CID 44320183
1-(5,6-Dimethoxy-1-benzothiophen-2-yl)-3-(1-ethylpyridin-1-ium-4-yl)propan-1-one bromide
CID 44320187
1-(5,6-Dimethoxy-1-benzothiophen-2-yl)-3-(1-methylpyridin-1-ium-4-yl)propan-1-one bromide
CID 44320240
5-methoxy-N-methyl-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 137639227

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide?
The IUPAC name of 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide (CID 3041321) is 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide is COc1ccc(C(=O)C[n+]2ccc3sccc3c2)cc1.[Br-].
What is the InChIKey of 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide?
The InChIKey is YLZMVHZDRJRGEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14NO2S.BrH/c1-19-14-4-2-12(3-5-14)15(18)11-17-8-6-16-13(10-17)7-9-20-16;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide?
1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide has a molecular weight of 364.26 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-thieno[3,2-c]pyridin-5-ium-5-ylethanone bromide is sourced from PubChem (CID 3041321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).