3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid

C14H9N3O4S — CID 71419452

IUPAC3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(-c2nc(-c3cccs3)no2)c1
InChIInChI=1S/C14H9N3O4S/c15-11(18)7-4-8(6-9(5-7)14(19)20)13-16-12(17-21-13)10-2-1-3-22-10/h1-6H,(H2,15,18)(H,19,20)
InChIKeyHHZVGOFFPOYLOH-UHFFFAOYSA-N
MW315.31 g/mol
LogP2.26
Rot. Bonds4

About 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid

3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid (PubChem CID 71419452) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid
PubChem CID71419452
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESNC(=O)c1cc(C(=O)O)cc(-c2nc(-c3cccs3)no2)c1
InChIInChI=1S/C14H9N3O4S/c15-11(18)7-4-8(6-9(5-7)14(19)20)13-16-12(17-21-13)10-2-1-3-22-10/h1-6H,(H2,15,18)(H,19,20)
InChIKeyHHZVGOFFPOYLOH-UHFFFAOYSA-N
XLogP2.26
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzene-1,3-diamine
CID 107811588
3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11471260
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
2-amino-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137004902
2-amino-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenol
CID 60837408
5-(4-methoxyphenyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718725
N-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 104698799
2,2,2-trifluoro-1-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)thiophen-2-yl]ethanone
CID 44562606
4-[(Z)-2-chloro-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]benzoic acid
CID 9037516
piperidin-1-yl-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 46321655
3-thiophen-2-yl-1,2-oxazole-5-carboxamide
CID 776505
2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 64835383

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
The IUPAC name of 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid (CID 71419452) is 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid.
What is the SMILES notation for 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
The canonical SMILES for 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid is NC(=O)c1cc(C(=O)O)cc(-c2nc(-c3cccs3)no2)c1.
What is the InChIKey of 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
The InChIKey is HHZVGOFFPOYLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4S/c15-11(18)7-4-8(6-9(5-7)14(19)20)13-16-12(17-21-13)10-2-1-3-22-10/h1-6H,(H2,15,18)(H,19,20).
What are the key properties of 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid?
3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid has a molecular weight of 315.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzoic acid is sourced from PubChem (CID 71419452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).