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

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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).