2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone

C11H8BrNOS — CID 2776201

IUPAC2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
SMILESO=C(CBr)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C11H8BrNOS/c12-7-9(14)11-5-4-10(15-11)8-3-1-2-6-13-8/h1-6H,7H2
InChIKeyMJDNWZQQRFCXRU-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.39
Rot. Bonds3

About 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone

2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone (PubChem CID 2776201) has the molecular formula C11H8BrNOS and a molecular weight of 282.16 g/mol. Its IUPAC name is 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
PubChem CID2776201
Molecular FormulaC11H8BrNOS
Molecular Weight282.16 g/mol
Exact Mass280.95
IUPAC Name2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
SMILESO=C(CBr)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C11H8BrNOS/c12-7-9(14)11-5-4-10(15-11)8-3-1-2-6-13-8/h1-6H,7H2
InChIKeyMJDNWZQQRFCXRU-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
The IUPAC name of 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone (CID 2776201) is 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
The canonical SMILES for 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone is O=C(CBr)c1ccc(-c2ccccn2)s1.
What is the InChIKey of 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
The InChIKey is MJDNWZQQRFCXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNOS/c12-7-9(14)11-5-4-10(15-11)8-3-1-2-6-13-8/h1-6H,7H2.
What are the key properties of 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone?
2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone has a molecular weight of 282.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-pyridin-2-ylthiophen-2-yl)ethanone is sourced from PubChem (CID 2776201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).