2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid

C21H14BrFO3S — CID 58191093

IUPAC2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1cccc(F)c1)Cc1csc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C21H14BrFO3S/c22-16-7-5-14(6-8-16)20-19(21(25)26)15(12-27-20)11-18(24)9-4-13-2-1-3-17(23)10-13/h1-10,12H,11H2,(H,25,26)/b9-4+
InChIKeyAUTSFTCEIFBMAE-RUDMXATFSA-N
MW445.31 g/mol
LogP5.84
Rot. Bonds6

About 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid

2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid (PubChem CID 58191093) has the molecular formula C21H14BrFO3S and a molecular weight of 445.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid
PubChem CID58191093
Molecular FormulaC21H14BrFO3S
Molecular Weight445.31 g/mol
Exact Mass443.98
IUPAC Name2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1cccc(F)c1)Cc1csc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C21H14BrFO3S/c22-16-7-5-14(6-8-16)20-19(21(25)26)15(12-27-20)11-18(24)9-4-13-2-1-3-17(23)10-13/h1-10,12H,11H2,(H,25,26)/b9-4+
InChIKeyAUTSFTCEIFBMAE-RUDMXATFSA-N
XLogP5.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid (CID 58191093) is 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid is O=C(/C=C/c1cccc(F)c1)Cc1csc(-c2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid?
The InChIKey is AUTSFTCEIFBMAE-RUDMXATFSA-N. The full InChI is InChI=1S/C21H14BrFO3S/c22-16-7-5-14(6-8-16)20-19(21(25)26)15(12-27-20)11-18(24)9-4-13-2-1-3-17(23)10-13/h1-10,12H,11H2,(H,25,26)/b9-4+.
What are the key properties of 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid?
2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid has a molecular weight of 445.31 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(E)-4-(3-fluorophenyl)-2-oxobut-3-enyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).