(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate

C13H9N3O4S — CID 8792206

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCc1nnc(-c2cccs2)o1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H9N3O4S/c17-13(9-3-5-16(18)6-4-9)19-8-11-14-15-12(20-11)10-2-1-7-21-10/h1-7H,8H2
InChIKeyHDSYRXJTDFDLAF-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.79
Rot. Bonds4

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8792206) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8792206
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCc1nnc(-c2cccs2)o1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H9N3O4S/c17-13(9-3-5-16(18)6-4-9)19-8-11-14-15-12(20-11)10-2-1-7-21-10/h1-7H,8H2
InChIKeyHDSYRXJTDFDLAF-UHFFFAOYSA-N
XLogP1.79
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2651732
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CID 75390973
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1H-indazole-3-carboxylate
CID 2651720
2-(methoxymethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
CID 53017470
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methanol
CID 43558918
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 41148663
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408019
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
CID 9230129
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2665035
1-[3-methoxy-4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethanone
CID 17443233
benzyl N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 110322483
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate
CID 9018174

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate (CID 8792206) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate is O=C(OCc1nnc(-c2cccs2)o1)c1cc[n+]([O-])cc1.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is HDSYRXJTDFDLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c17-13(9-3-5-16(18)6-4-9)19-8-11-14-15-12(20-11)10-2-1-7-21-10/h1-7H,8H2.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 303.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8792206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).