4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid

C14H15FO5S — CID 134395901

IUPAC4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
SMILESCOc1cc2sc(C(O)CCC(=O)O)cc2c(F)c1OC
InChIInChI=1S/C14H15FO5S/c1-19-9-6-10-7(13(15)14(9)20-2)5-11(21-10)8(16)3-4-12(17)18/h5-6,8,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyXANDBZBWOAMHCI-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.96
Rot. Bonds6

About 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid

4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid (PubChem CID 134395901) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
PubChem CID134395901
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
SMILESCOc1cc2sc(C(O)CCC(=O)O)cc2c(F)c1OC
InChIInChI=1S/C14H15FO5S/c1-19-9-6-10-7(13(15)14(9)20-2)5-11(21-10)8(16)3-4-12(17)18/h5-6,8,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyXANDBZBWOAMHCI-UHFFFAOYSA-N
XLogP2.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

chloro-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)methanol
CID 139573769
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765
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
1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
CID 166928621
4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 168931957
4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134417105
(2S)-4-[4-fluoro-6-methoxy-5-(trifluoromethylsulfonyloxy)-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531576
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-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928612
(E)-4-[5-[3-[[2-[(E)-3-carboxyprop-1-enyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]but-3-enoic acid
CID 170447719
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-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid?
The IUPAC name of 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid (CID 134395901) is 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid?
The canonical SMILES for 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid is COc1cc2sc(C(O)CCC(=O)O)cc2c(F)c1OC.
What is the InChIKey of 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid?
The InChIKey is XANDBZBWOAMHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO5S/c1-19-9-6-10-7(13(15)14(9)20-2)5-11(21-10)8(16)3-4-12(17)18/h5-6,8,16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid?
4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid has a molecular weight of 314.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 134395901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).