4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid

C15H11FO4S — CID 510829

IUPAC4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C15H11FO4S/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyCRWSPYDTBBFVCM-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.70
Rot. Bonds6

About 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid

4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid (PubChem CID 510829) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
PubChem CID510829
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)s1
InChIInChI=1S/C15H11FO4S/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyCRWSPYDTBBFVCM-UHFFFAOYSA-N
XLogP2.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-benzylthiophen-2-yl)pentane-1,3,4-trione
CID 59961636
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363481
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363507
1-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-1-hydroxyurea
CID 89098886
5-[5-[(4-methylphenyl)methyl]thiophen-2-yl]-5-oxopentanoic acid
CID 10851902
5-benzylthiophene-2-carbonyl chloride
CID 175504099
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
4-[5-[(4-aminophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69139199
2,4-dioxo-4-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]butanoic acid
CID 90938710
5-(aminomethyl)-N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 82171998
methyl 2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 113306531

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid (CID 510829) is 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)s1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is CRWSPYDTBBFVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4S/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid?
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 306.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).