5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine

C16H10Br2FNO2S2 — CID 22236620

IUPAC5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine
SMILESCS(=O)(=O)c1ccc(-c2c(Br)sc(Br)c2-c2ccc(F)nc2)cc1
InChIInChI=1S/C16H10Br2FNO2S2/c1-24(21,22)11-5-2-9(3-6-11)13-14(16(18)23-15(13)17)10-4-7-12(19)20-8-10/h2-8H,1H3
InChIKeyGUBMSPHMCVXCLG-UHFFFAOYSA-N
MW491.20 g/mol
LogP5.54
Rot. Bonds3

About 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine

5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine (PubChem CID 22236620) has the molecular formula C16H10Br2FNO2S2 and a molecular weight of 491.20 g/mol. Its IUPAC name is 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine.

Molecular Properties

Compound Name5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine
PubChem CID22236620
Molecular FormulaC16H10Br2FNO2S2
Molecular Weight491.20 g/mol
Exact Mass488.85
IUPAC Name5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine
SMILESCS(=O)(=O)c1ccc(-c2c(Br)sc(Br)c2-c2ccc(F)nc2)cc1
InChIInChI=1S/C16H10Br2FNO2S2/c1-24(21,22)11-5-2-9(3-6-11)13-14(16(18)23-15(13)17)10-4-7-12(19)20-8-10/h2-8H,1H3
InChIKeyGUBMSPHMCVXCLG-UHFFFAOYSA-N
XLogP5.54
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.20
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine?
The IUPAC name of 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine (CID 22236620) is 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine.
What is the SMILES notation for 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine?
The canonical SMILES for 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine is CS(=O)(=O)c1ccc(-c2c(Br)sc(Br)c2-c2ccc(F)nc2)cc1.
What is the InChIKey of 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine?
The InChIKey is GUBMSPHMCVXCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br2FNO2S2/c1-24(21,22)11-5-2-9(3-6-11)13-14(16(18)23-15(13)17)10-4-7-12(19)20-8-10/h2-8H,1H3.
What are the key properties of 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine?
5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine has a molecular weight of 491.20 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-dibromo-4-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluoropyridine is sourced from PubChem (CID 22236620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).