4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid

C15H13FO3S — CID 18629179

IUPAC4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid
SMILESCc1csc(C(CC(=O)O)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H13FO3S/c1-9-6-13(20-8-9)12(7-14(17)18)15(19)10-2-4-11(16)5-3-10/h2-6,8,12H,7H2,1H3,(H,17,18)
InChIKeyGKEIENQETFONPU-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.64
Rot. Bonds5

About 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid

4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid (PubChem CID 18629179) has the molecular formula C15H13FO3S and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid
PubChem CID18629179
Molecular FormulaC15H13FO3S
Molecular Weight292.33 g/mol
Exact Mass292.06
IUPAC Name4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid
SMILESCc1csc(C(CC(=O)O)C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H13FO3S/c1-9-6-13(20-8-9)12(7-14(17)18)15(19)10-2-4-11(16)5-3-10/h2-6,8,12H,7H2,1H3,(H,17,18)
InChIKeyGKEIENQETFONPU-UHFFFAOYSA-N
XLogP3.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid (CID 18629179) is 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid is Cc1csc(C(CC(=O)O)C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is GKEIENQETFONPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3S/c1-9-6-13(20-8-9)12(7-14(17)18)15(19)10-2-4-11(16)5-3-10/h2-6,8,12H,7H2,1H3,(H,17,18).
What are the key properties of 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid?
4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(4-methylthiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 18629179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).