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

C15H12N2O3S — CID 79975059

IUPAC3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCCc1ccsc1-c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C15H12N2O3S/c1-2-9-6-7-21-12(9)14-16-13(17-20-14)10-4-3-5-11(8-10)15(18)19/h3-8H,2H2,1H3,(H,18,19)
InChIKeyMPAGZYMFJJFHFW-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.73
Rot. Bonds4

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

3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 79975059) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID79975059
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCCc1ccsc1-c1nc(-c2cccc(C(=O)O)c2)no1
InChIInChI=1S/C15H12N2O3S/c1-2-9-6-7-21-12(9)14-16-13(17-20-14)10-4-3-5-11(8-10)15(18)19/h3-8H,2H2,1H3,(H,18,19)
InChIKeyMPAGZYMFJJFHFW-UHFFFAOYSA-N
XLogP3.73
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 79975059) is 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is CCc1ccsc1-c1nc(-c2cccc(C(=O)O)c2)no1.
What is the InChIKey of 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is MPAGZYMFJJFHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-2-9-6-7-21-12(9)14-16-13(17-20-14)10-4-3-5-11(8-10)15(18)19/h3-8H,2H2,1H3,(H,18,19).
What are the key properties of 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 300.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 79975059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).