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

C15H14N2O3S — CID 718697

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C15H14N2O3S/c1-18-11-6-5-10(8-12(11)19-2)9-14-16-15(17-20-14)13-4-3-7-21-13/h3-8H,9H2,1-2H3
InChIKeyJPLLVRCJANBNJA-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.41
Rot. Bonds5

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

5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 718697) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID718697
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3cccs3)no2)cc1OC
InChIInChI=1S/C15H14N2O3S/c1-18-11-6-5-10(8-12(11)19-2)9-14-16-15(17-20-14)13-4-3-7-21-13/h3-8H,9H2,1-2H3
InChIKeyJPLLVRCJANBNJA-UHFFFAOYSA-N
XLogP3.41
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 718697) is 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is COc1ccc(Cc2nc(-c3cccs3)no2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is JPLLVRCJANBNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-18-11-6-5-10(8-12(11)19-2)9-14-16-15(17-20-14)13-4-3-7-21-13/h3-8H,9H2,1-2H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 302.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 718697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).