2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid

C13H9FN2O4S — CID 81105481

IUPAC2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nnc(-c2cc3ccc(F)cc3s2)o1
InChIInChI=1S/C13H9FN2O4S/c14-8-2-1-7-3-10(21-9(7)4-8)13-16-15-11(20-13)5-19-6-12(17)18/h1-4H,5-6H2,(H,17,18)
InChIKeyGBWAIUURVNKHQM-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.69
Rot. Bonds5

About 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid

2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (PubChem CID 81105481) has the molecular formula C13H9FN2O4S and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
PubChem CID81105481
Molecular FormulaC13H9FN2O4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Name2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid
SMILESO=C(O)COCc1nnc(-c2cc3ccc(F)cc3s2)o1
InChIInChI=1S/C13H9FN2O4S/c14-8-2-1-7-3-10(21-9(7)4-8)13-16-15-11(20-13)5-19-6-12(17)18/h1-4H,5-6H2,(H,17,18)
InChIKeyGBWAIUURVNKHQM-UHFFFAOYSA-N
XLogP2.69
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid with MolForge

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Related Compounds

(5-Phenyl-1,3,4-oxadiazol-2-yl)-thiophen-2-ylmethanol
CID 4964129
[5-(4-Methylphenyl)-1,3,4-oxadiazol-2-YL]methyl 2-thiophenecarboxylate
CID 6458328
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-methylthiophene-2-carboxylate
CID 2103318
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2080380
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 2642838
[5-(4,5,6,7-Tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 16290349
(3-Methylthiophen-2-yl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
CID 4099378
[5-(4-Fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 4850147
6-[Fluoro(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 59556410
Ethyl 6-[fluoro(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate
CID 68699248
[5-(1-Benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methanamine;2,2,2-trifluoroacetic acid
CID 68804740
2-(Benzo[b]thiophen-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 101794982

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The IUPAC name of 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid (CID 81105481) is 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is O=C(O)COCc1nnc(-c2cc3ccc(F)cc3s2)o1.
What is the InChIKey of 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
The InChIKey is GBWAIUURVNKHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4S/c14-8-2-1-7-3-10(21-9(7)4-8)13-16-15-11(20-13)5-19-6-12(17)18/h1-4H,5-6H2,(H,17,18).
What are the key properties of 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid?
2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid has a molecular weight of 308.29 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-fluoro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]acetic acid is sourced from PubChem (CID 81105481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).