2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole

C16H15N3O4S — CID 17423111

IUPAC2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole
SMILESCCc1sc(-c2nnc(COc3ccc([N+](=O)[O-])cc3)o2)cc1C
InChIInChI=1S/C16H15N3O4S/c1-3-13-10(2)8-14(24-13)16-18-17-15(23-16)9-22-12-6-4-11(5-7-12)19(20)21/h4-8H,3,9H2,1-2H3
InChIKeyQUOFGAXOBJJSBI-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.16
Rot. Bonds6

About 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole

2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 17423111) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole
PubChem CID17423111
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole
SMILESCCc1sc(-c2nnc(COc3ccc([N+](=O)[O-])cc3)o2)cc1C
InChIInChI=1S/C16H15N3O4S/c1-3-13-10(2)8-14(24-13)16-18-17-15(23-16)9-22-12-6-4-11(5-7-12)19(20)21/h4-8H,3,9H2,1-2H3
InChIKeyQUOFGAXOBJJSBI-UHFFFAOYSA-N
XLogP4.16
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-3-methylphenoxy)acetate
CID 18206433
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922257
2-[(5-methyl-2-pyridinyl)oxymethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 71985319
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-[(2,5-dimethylphenoxy)methyl]-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55884069
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477152
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126345711
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-nitrophenoxy)acetate
CID 7769865
N-methyl-2-(4-methylphenoxy)-N-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 34721938
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-tert-butylphenoxy)acetate
CID 9327949
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole (CID 17423111) is 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole is CCc1sc(-c2nnc(COc3ccc([N+](=O)[O-])cc3)o2)cc1C.
What is the InChIKey of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is QUOFGAXOBJJSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-3-13-10(2)8-14(24-13)16-18-17-15(23-16)9-22-12-6-4-11(5-7-12)19(20)21/h4-8H,3,9H2,1-2H3.
What are the key properties of 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole?
2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 345.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-4-methylthiophen-2-yl)-5-[(4-nitrophenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 17423111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).