2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

C17H14BrNO3S — CID 10500696

IUPAC2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1
InChIInChI=1S/C17H14BrNO3S/c1-23(21,22)14-4-2-11(3-5-14)15-6-7-16(20)17(15)12-8-13(18)10-19-9-12/h2-5,8-10H,6-7H2,1H3
InChIKeyIRRBAZAKONNPAG-UHFFFAOYSA-N
MW392.27 g/mol
LogP3.52
Rot. Bonds3

About 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 10500696) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID10500696
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1
InChIInChI=1S/C17H14BrNO3S/c1-23(21,22)14-4-2-11(3-5-14)15-6-7-16(20)17(15)12-8-13(18)10-19-9-12/h2-5,8-10H,6-7H2,1H3
InChIKeyIRRBAZAKONNPAG-UHFFFAOYSA-N
XLogP3.52
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 10500696) is 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is IRRBAZAKONNPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-23(21,22)14-4-2-11(3-5-14)15-6-7-16(20)17(15)12-8-13(18)10-19-9-12/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 392.27 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10500696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).