(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate

C14H9N3O5S — CID 2547981

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H9N3O5S/c18-14(10-6-7-12(23-10)17(19)20)21-8-11-15-16-13(22-11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyPLSVGQMXGIHBAW-UHFFFAOYSA-N
MW331.31 g/mol
LogP3.06
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate (PubChem CID 2547981) has the molecular formula C14H9N3O5S and a molecular weight of 331.31 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate
PubChem CID2547981
Molecular FormulaC14H9N3O5S
Molecular Weight331.31 g/mol
Exact Mass331.03
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H9N3O5S/c18-14(10-6-7-12(23-10)17(19)20)21-8-11-15-16-13(22-11)9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyPLSVGQMXGIHBAW-UHFFFAOYSA-N
XLogP3.06
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-Methylphenyl)-1,3,4-oxadiazol-2-YL]methyl 2-thiophenecarboxylate
CID 6458328
4-[[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl thiophene-2-carboxylate
CID 1829192
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2467310
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-methylthiophene-2-carboxylate
CID 2103318
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2080380
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 2642838
2-(4-Nitrophenyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole
CID 745356
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 4786070
[5-(4-Nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-fluorophenyl)sulfanylacetate
CID 7676137
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7715982
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7715983
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-nitrothiophene-2-carboxylate
CID 8139812

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate (CID 2547981) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate?
The InChIKey is PLSVGQMXGIHBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5S/c18-14(10-6-7-12(23-10)17(19)20)21-8-11-15-16-13(22-11)9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate has a molecular weight of 331.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2547981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).