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

C16H16N2O3S — CID 649326

IUPAC2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC
InChIInChI=1S/C16H16N2O3S/c1-3-19-12-8-7-11(10-13(12)20-4-2)15-17-18-16(21-15)14-6-5-9-22-14/h5-10H,3-4H2,1-2H3
InChIKeyMXCUKVUVPPGWBE-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.26
Rot. Bonds6

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

2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 649326) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID649326
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC
InChIInChI=1S/C16H16N2O3S/c1-3-19-12-8-7-11(10-13(12)20-4-2)15-17-18-16(21-15)14-6-5-9-22-14/h5-10H,3-4H2,1-2H3
InChIKeyMXCUKVUVPPGWBE-UHFFFAOYSA-N
XLogP4.26
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole (CID 649326) is 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole is CCOc1ccc(-c2nnc(-c3cccs3)o2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is MXCUKVUVPPGWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-3-19-12-8-7-11(10-13(12)20-4-2)15-17-18-16(21-15)14-6-5-9-22-14/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 316.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 649326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).