5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one

C17H15BrOS — CID 71484651

IUPAC5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3ccccc3)C(=O)C(Br)C2)c(C)s1
InChIInChI=1S/C17H15BrOS/c1-10-8-13(11(2)20-10)14-9-15(18)17(19)16(14)12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyCQPPCOAWEXXWFJ-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.01
Rot. Bonds2

About 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one

5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one (PubChem CID 71484651) has the molecular formula C17H15BrOS and a molecular weight of 347.28 g/mol. Its IUPAC name is 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one
PubChem CID71484651
Molecular FormulaC17H15BrOS
Molecular Weight347.28 g/mol
Exact Mass346.00
IUPAC Name5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one
SMILESCc1cc(C2=C(c3ccccc3)C(=O)C(Br)C2)c(C)s1
InChIInChI=1S/C17H15BrOS/c1-10-8-13(11(2)20-10)14-9-15(18)17(19)16(14)12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3
InChIKeyCQPPCOAWEXXWFJ-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one?
The IUPAC name of 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one (CID 71484651) is 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one?
The canonical SMILES for 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one is Cc1cc(C2=C(c3ccccc3)C(=O)C(Br)C2)c(C)s1.
What is the InChIKey of 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one?
The InChIKey is CQPPCOAWEXXWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrOS/c1-10-8-13(11(2)20-10)14-9-15(18)17(19)16(14)12-6-4-3-5-7-12/h3-8,15H,9H2,1-2H3.
What are the key properties of 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one?
5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one has a molecular weight of 347.28 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,5-dimethylthiophen-3-yl)-2-phenylcyclopent-2-en-1-one is sourced from PubChem (CID 71484651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).