1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone

C17H15N2O2S+ — CID 4055351

IUPAC1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)c1
InChIInChI=1S/C17H15N2O2S/c1-21-14-5-2-4-13(10-14)16(20)11-19-8-7-15(18-12-19)17-6-3-9-22-17/h2-10,12H,11H2,1H3/q+1
InChIKeyBGDGDKKJIPSFKM-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.99
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone

1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone (PubChem CID 4055351) has the molecular formula C17H15N2O2S+ and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
PubChem CID4055351
Molecular FormulaC17H15N2O2S+
Molecular Weight311.39 g/mol
Exact Mass311.08
IUPAC Name1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)c1
InChIInChI=1S/C17H15N2O2S/c1-21-14-5-2-4-13(10-14)16(20)11-19-8-7-15(18-12-19)17-6-3-9-22-17/h2-10,12H,11H2,1H3/q+1
InChIKeyBGDGDKKJIPSFKM-UHFFFAOYSA-N
XLogP2.99
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
2-[4-(3-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 3684672
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 51056440
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
1-(3,4-dimethoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 51056486
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4248852
2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958249
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4155155

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone (CID 4055351) is 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone is COc1cccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone?
The InChIKey is BGDGDKKJIPSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2O2S/c1-21-14-5-2-4-13(10-14)16(20)11-19-8-7-15(18-12-19)17-6-3-9-22-17/h2-10,12H,11H2,1H3/q+1.
What are the key properties of 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone?
1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone has a molecular weight of 311.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 4055351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).