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

C14H10N2O3S — CID 81444070

IUPAC2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(Cc2ccsc2)o1
InChIInChI=1S/C14H10N2O3S/c17-14(18)11-4-2-1-3-10(11)13-16-15-12(19-13)7-9-5-6-20-8-9/h1-6,8H,7H2,(H,17,18)
InChIKeyOEJCEXJDBHWESD-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.09
Rot. Bonds4

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

2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 81444070) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID81444070
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(Cc2ccsc2)o1
InChIInChI=1S/C14H10N2O3S/c17-14(18)11-4-2-1-3-10(11)13-16-15-12(19-13)7-9-5-6-20-8-9/h1-6,8H,7H2,(H,17,18)
InChIKeyOEJCEXJDBHWESD-UHFFFAOYSA-N
XLogP3.09
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81445091
2-benzyl-5-thiophen-3-yl-1,3,4-oxadiazole
CID 29132376
2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444361
5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 54929889
2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 81436105
2-(thiophen-3-ylmethyl)-5-[4-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazole
CID 22744069
2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid
CID 83681456
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 42567051
2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108620
2-(thiophen-3-ylmethoxy)benzoic acid
CID 43646082
2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 82990594
(4-phenylphenyl)methyl 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
CID 34485693

Frequently Asked Questions

What is the IUPAC name of 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 81444070) is 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1ccccc1-c1nnc(Cc2ccsc2)o1.
What is the InChIKey of 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is OEJCEXJDBHWESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-14(18)11-4-2-1-3-10(11)13-16-15-12(19-13)7-9-5-6-20-8-9/h1-6,8H,7H2,(H,17,18).
What are the key properties of 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 286.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 81444070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).