ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate

C16H14N2O4S — CID 2229716

IUPACethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C16H14N2O4S/c1-2-20-16(19)11-5-7-12(8-6-11)21-10-14-17-15(18-22-14)13-4-3-9-23-13/h3-9H,2,10H2,1H3
InChIKeyXKFZVJYFMAELNH-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.55
Rot. Bonds6

About ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate

ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate (PubChem CID 2229716) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
PubChem CID2229716
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Nameethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C16H14N2O4S/c1-2-20-16(19)11-5-7-12(8-6-11)21-10-14-17-15(18-22-14)13-4-3-9-23-13/h3-9H,2,10H2,1H3
InChIKeyXKFZVJYFMAELNH-UHFFFAOYSA-N
XLogP3.55
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-Methoxyphenyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718725
4-[(5-Thiophen-3-yl-1,2,4-oxadiazol-3-yl)methoxy]benzonitrile
CID 2739643
5-(3,4-Dimethoxybenzyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 718697
1-[[4-[5-[4-(4-Methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57391457
1-[[4-[5-(4-Phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57396699
1-[[4-[5-(4-Propoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57400135
1-[[5-[5-(4-Phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl]methyl]azetidine-3-carboxylic acid
CID 57400136
5-(3-Thienyl)-3-{[3-(trifluoromethyl)phenoxy]methyl}-1,2,4-oxadiazole
CID 2739642
5-(4-Methoxybenzyl)-3-(2-thienyl)-1,2,4-oxadiazole
CID 4916156
3-[4-[1-(3-Thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethoxy]phenyl]propanoic acid
CID 75511297
3-(4-{[3-(Thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenyl)propanoic acid
CID 75511308
[3-(3-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate?
The IUPAC name of ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate (CID 2229716) is ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate.
What is the SMILES notation for ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate?
The canonical SMILES for ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate is CCOC(=O)c1ccc(OCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate?
The InChIKey is XKFZVJYFMAELNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-2-20-16(19)11-5-7-12(8-6-11)21-10-14-17-15(18-22-14)13-4-3-9-23-13/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate?
ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate has a molecular weight of 330.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate is sourced from PubChem (CID 2229716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).