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

C13H8ClN3O3S — CID 2651614

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1nnc(-c2cccs2)o1)c1cccnc1Cl
InChIInChI=1S/C13H8ClN3O3S/c14-11-8(3-1-5-15-11)13(18)19-7-10-16-17-12(20-10)9-4-2-6-21-9/h1-6H,7H2
InChIKeyFRHBQXHYWHEYSO-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.20
Rot. Bonds4

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

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate (PubChem CID 2651614) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate
PubChem CID2651614
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1nnc(-c2cccs2)o1)c1cccnc1Cl
InChIInChI=1S/C13H8ClN3O3S/c14-11-8(3-1-5-15-11)13(18)19-7-10-16-17-12(20-10)9-4-2-6-21-9/h1-6H,7H2
InChIKeyFRHBQXHYWHEYSO-UHFFFAOYSA-N
XLogP3.20
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate (CID 2651614) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate is O=C(OCc1nnc(-c2cccs2)o1)c1cccnc1Cl.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate?
The InChIKey is FRHBQXHYWHEYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-11-8(3-1-5-15-11)13(18)19-7-10-16-17-12(20-10)9-4-2-6-21-9/h1-6H,7H2.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 2-chloropyridine-3-carboxylate has a molecular weight of 321.75 g/mol, XLogP of 3.20, 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 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2651614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).