4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

C13H11FO5S — CID 168931957

IUPAC4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1O
InChIInChI=1S/C13H11FO5S/c1-19-8-5-9-6(12(14)13(8)18)4-10(20-9)7(15)2-3-11(16)17/h4-5,18H,2-3H2,1H3,(H,16,17)
InChIKeyOXFRIYCMZOZTFO-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.80
Rot. Bonds5

About 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 168931957) has the molecular formula C13H11FO5S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
PubChem CID168931957
Molecular FormulaC13H11FO5S
Molecular Weight298.29 g/mol
Exact Mass298.03
IUPAC Name4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1O
InChIInChI=1S/C13H11FO5S/c1-19-8-5-9-6(12(14)13(8)18)4-10(20-9)7(15)2-3-11(16)17/h4-5,18H,2-3H2,1H3,(H,16,17)
InChIKeyOXFRIYCMZOZTFO-UHFFFAOYSA-N
XLogP2.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[4-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]butoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 167387421
4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139574065
4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134417105
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 170447629
4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547056
4-[5-[5-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 158368009
4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 167387400
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
(2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531786
4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547032

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid (CID 168931957) is 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1O.
What is the InChIKey of 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is OXFRIYCMZOZTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO5S/c1-19-8-5-9-6(12(14)13(8)18)4-10(20-9)7(15)2-3-11(16)17/h4-5,18H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid?
4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 168931957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).