3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole

C14H12N2O3S — CID 1221653

IUPAC3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cccs3)n2)cc1OC
InChIInChI=1S/C14H12N2O3S/c1-17-10-6-5-9(8-11(10)18-2)13-15-14(19-16-13)12-4-3-7-20-12/h3-8H,1-2H3
InChIKeyQVNVLXWIMKMRFP-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.48
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole

3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 1221653) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID1221653
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cccs3)n2)cc1OC
InChIInChI=1S/C14H12N2O3S/c1-17-10-6-5-9(8-11(10)18-2)13-15-14(19-16-13)12-4-3-7-20-12/h3-8H,1-2H3
InChIKeyQVNVLXWIMKMRFP-UHFFFAOYSA-N
XLogP3.48
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole (CID 1221653) is 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3cccs3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is QVNVLXWIMKMRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-17-10-6-5-9(8-11(10)18-2)13-15-14(19-16-13)12-4-3-7-20-12/h3-8H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 288.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 1221653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).