3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C13H10N4O5S — CID 75446412

IUPAC3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1CCn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C13H10N4O5S/c18-11-4-3-9(17(20)21)8-15(11)5-6-16-13(19)22-12(14-16)10-2-1-7-23-10/h1-4,7-8H,5-6H2
InChIKeyYPNWVAHTSFFNOV-UHFFFAOYSA-N
MW334.31 g/mol
LogP1.33
Rot. Bonds5

About 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 75446412) has the molecular formula C13H10N4O5S and a molecular weight of 334.31 g/mol. Its IUPAC name is 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID75446412
Molecular FormulaC13H10N4O5S
Molecular Weight334.31 g/mol
Exact Mass334.04
IUPAC Name3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=c1ccc([N+](=O)[O-])cn1CCn1nc(-c2cccs2)oc1=O
InChIInChI=1S/C13H10N4O5S/c18-11-4-3-9(17(20)21)8-15(11)5-6-16-13(19)22-12(14-16)10-2-1-7-23-10/h1-4,7-8H,5-6H2
InChIKeyYPNWVAHTSFFNOV-UHFFFAOYSA-N
XLogP1.33
TPSA113.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 75446412) is 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is O=c1ccc([N+](=O)[O-])cn1CCn1nc(-c2cccs2)oc1=O.
What is the InChIKey of 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is YPNWVAHTSFFNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O5S/c18-11-4-3-9(17(20)21)8-15(11)5-6-16-13(19)22-12(14-16)10-2-1-7-23-10/h1-4,7-8H,5-6H2.
What are the key properties of 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 334.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-nitro-2-oxo-1-pyridinyl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 75446412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).