3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

C14H10N2O4S — CID 81119623

IUPAC3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccsc1-c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C14H10N2O4S/c1-19-10-5-6-21-11(10)13-15-12(16-20-13)8-3-2-4-9(7-8)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyFKOWLDLXPJAWIS-UHFFFAOYSA-N
MW302.31 g/mol
LogP3.17
Rot. Bonds4

About 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 81119623) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID81119623
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccsc1-c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C14H10N2O4S/c1-19-10-5-6-21-11(10)13-15-12(16-20-13)8-3-2-4-9(7-8)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyFKOWLDLXPJAWIS-UHFFFAOYSA-N
XLogP3.17
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119621
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79975059
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 21357839
4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 54391138
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 81119623) is 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is COc1ccsc1-c1nc(-c2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is FKOWLDLXPJAWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c1-19-10-5-6-21-11(10)13-15-12(16-20-13)8-3-2-4-9(7-8)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 302.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 81119623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).