5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid

C11H8N2O3S — CID 79211746

IUPAC5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(C2CSc3ccccc32)n1
InChIInChI=1S/C11H8N2O3S/c14-11(15)9-12-10(16-13-9)7-5-17-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,14,15)
InChIKeyOIRBZUBMCLYDSQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.01
Rot. Bonds2

About 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid

5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 79211746) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID79211746
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(C2CSc3ccccc32)n1
InChIInChI=1S/C11H8N2O3S/c14-11(15)9-12-10(16-13-9)7-5-17-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,14,15)
InChIKeyOIRBZUBMCLYDSQ-UHFFFAOYSA-N
XLogP2.01
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-amine
CID 79214157
1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 79212801
2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79213106
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
5-(thiepan-4-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 165485101
2-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 79213260
1-[5-(2,3-dihydro-1-benzothiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 79213402
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
3-cyclopropyl-5-(2,3-dihydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole
CID 79214143
5-(4-aminocyclopent-2-en-1-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631944
5-piperidin-3-yl-1,2,4-oxadiazole-3-carboxylic acid
CID 112631757
5-(oxolan-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382908

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid (CID 79211746) is 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(C2CSc3ccccc32)n1.
What is the InChIKey of 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is OIRBZUBMCLYDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-11(15)9-12-10(16-13-9)7-5-17-8-4-2-1-3-6(7)8/h1-4,7H,5H2,(H,14,15).
What are the key properties of 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 248.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 79211746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).