4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid

C20H15BrFNO3S — CID 58337849

IUPAC4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1)Cc1scc(-c2cccc(Br)n2)c1C(=O)O
InChIInChI=1S/C20H15BrFNO3S/c21-18-3-1-2-16(23-18)15-11-27-17(19(15)20(25)26)10-14(24)9-6-12-4-7-13(22)8-5-12/h1-5,7-8,11H,6,9-10H2,(H,25,26)
InChIKeyAIMKDTLFOZMGTJ-UHFFFAOYSA-N
MW448.31 g/mol
LogP5.15
Rot. Bonds7

About 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid

4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid (PubChem CID 58337849) has the molecular formula C20H15BrFNO3S and a molecular weight of 448.31 g/mol. Its IUPAC name is 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid
PubChem CID58337849
Molecular FormulaC20H15BrFNO3S
Molecular Weight448.31 g/mol
Exact Mass446.99
IUPAC Name4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1)Cc1scc(-c2cccc(Br)n2)c1C(=O)O
InChIInChI=1S/C20H15BrFNO3S/c21-18-3-1-2-16(23-18)15-11-27-17(19(15)20(25)26)10-14(24)9-6-12-4-7-13(22)8-5-12/h1-5,7-8,11H,6,9-10H2,(H,25,26)
InChIKeyAIMKDTLFOZMGTJ-UHFFFAOYSA-N
XLogP5.15
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
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 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid (CID 58337849) is 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid is O=C(CCc1ccc(F)cc1)Cc1scc(-c2cccc(Br)n2)c1C(=O)O.
What is the InChIKey of 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid?
The InChIKey is AIMKDTLFOZMGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO3S/c21-18-3-1-2-16(23-18)15-11-27-17(19(15)20(25)26)10-14(24)9-6-12-4-7-13(22)8-5-12/h1-5,7-8,11H,6,9-10H2,(H,25,26).
What are the key properties of 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid?
4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid has a molecular weight of 448.31 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-pyridinyl)-2-[4-(4-fluorophenyl)-2-oxobutyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58337849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).