2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide

C14H11BrN2O2S — CID 45046129

IUPAC2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccco2)nc1)c1cccs1.[Br-]
InChIInChI=1S/C14H11N2O2S.BrH/c17-12(14-4-2-8-19-14)9-16-6-5-11(15-10-16)13-3-1-7-18-13;/h1-8,10H,9H2;1H/q+1;/p-1
InChIKeyQIAUOYSBLUMSOT-UHFFFAOYSA-M
MW351.23 g/mol
LogP-0.42
Rot. Bonds4

About 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide

2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide (PubChem CID 45046129) has the molecular formula C14H11BrN2O2S and a molecular weight of 351.23 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
PubChem CID45046129
Molecular FormulaC14H11BrN2O2S
Molecular Weight351.23 g/mol
Exact Mass349.97
IUPAC Name2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide
SMILESO=C(C[n+]1ccc(-c2ccco2)nc1)c1cccs1.[Br-]
InChIInChI=1S/C14H11N2O2S.BrH/c17-12(14-4-2-8-19-14)9-16-6-5-11(15-10-16)13-3-1-7-18-13;/h1-8,10H,9H2;1H/q+1;/p-1
InChIKeyQIAUOYSBLUMSOT-UHFFFAOYSA-M
XLogP-0.42
TPSA46.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 5-0.42
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The IUPAC name of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide (CID 45046129) is 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide.
What is the SMILES notation for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The canonical SMILES for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide is O=C(C[n+]1ccc(-c2ccco2)nc1)c1cccs1.[Br-].
What is the InChIKey of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
The InChIKey is QIAUOYSBLUMSOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N2O2S.BrH/c17-12(14-4-2-8-19-14)9-16-6-5-11(15-10-16)13-3-1-7-18-13;/h1-8,10H,9H2;1H/q+1;/p-1.
What are the key properties of 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide?
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide has a molecular weight of 351.23 g/mol, XLogP of -0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone bromide is sourced from PubChem (CID 45046129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).