6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid

C13H12N2O3S — CID 43150077

IUPAC6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(-c2cccs2)no1
InChIInChI=1S/C13H12N2O3S/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-18-12)10-6-3-7-19-10/h1-3,6-9H,4-5H2,(H,16,17)
InChIKeyDXTLWLZFGFDPLJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.93
Rot. Bonds3

About 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid

6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 43150077) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID43150077
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(-c2cccs2)no1
InChIInChI=1S/C13H12N2O3S/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-18-12)10-6-3-7-19-10/h1-3,6-9H,4-5H2,(H,16,17)
InChIKeyDXTLWLZFGFDPLJ-UHFFFAOYSA-N
XLogP2.93
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150079
6-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150093
2,2-dimethyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carboxylic acid
CID 64835383
(3S,4R)-3-methyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)oxolan-2-one
CID 39767460
(1S,6R)-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 104982366
2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523670
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
2-methyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79370860
6-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 65330890
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
5-(2-methylpiperidin-4-yl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 106743244
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 120835592

Frequently Asked Questions

What is the IUPAC name of 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid (CID 43150077) is 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1c1nc(-c2cccs2)no1.
What is the InChIKey of 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DXTLWLZFGFDPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-13(17)9-5-2-1-4-8(9)12-14-11(15-18-12)10-6-3-7-19-10/h1-3,6-9H,4-5H2,(H,16,17).
What are the key properties of 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43150077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).