(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate

C15H12ClN3O3S — CID 8511487

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2nc(-c3cccs3)no2)c(Cl)n1
InChIInChI=1S/C15H12ClN3O3S/c1-8-6-9(2)17-13(16)12(8)15(20)21-7-11-18-14(19-22-11)10-4-3-5-23-10/h3-6H,7H2,1-2H3
InChIKeyGXHIHEYCUXAHOJ-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.82
Rot. Bonds4

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511487) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511487
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2nc(-c3cccs3)no2)c(Cl)n1
InChIInChI=1S/C15H12ClN3O3S/c1-8-6-9(2)17-13(16)12(8)15(20)21-7-11-18-14(19-22-11)10-4-3-5-23-10/h3-6H,7H2,1-2H3
InChIKeyGXHIHEYCUXAHOJ-UHFFFAOYSA-N
XLogP3.82
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.82
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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Related Compounds

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
CID 18138336
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477863
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838113
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 55356009
2-chloro-4-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27262020
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55734871
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophene-2-carbonylamino)propanoate
CID 55484421
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30926063

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511487) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCc2nc(-c3cccs3)no2)c(Cl)n1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is GXHIHEYCUXAHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-8-6-9(2)17-13(16)12(8)15(20)21-7-11-18-14(19-22-11)10-4-3-5-23-10/h3-6H,7H2,1-2H3.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 349.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).