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

C13H8BrN3O3S — CID 26763453

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cncc(Br)c1
InChIInChI=1S/C13H8BrN3O3S/c14-10-3-9(4-15-5-10)13(18)19-6-11-16-12(17-20-11)8-1-2-21-7-8/h1-5,7H,6H2
InChIKeyFRGYWMLLBJUCTB-UHFFFAOYSA-N
MW366.20 g/mol
LogP3.31
Rot. Bonds4

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

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate (PubChem CID 26763453) has the molecular formula C13H8BrN3O3S and a molecular weight of 366.20 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
PubChem CID26763453
Molecular FormulaC13H8BrN3O3S
Molecular Weight366.20 g/mol
Exact Mass364.95
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cncc(Br)c1
InChIInChI=1S/C13H8BrN3O3S/c14-10-3-9(4-15-5-10)13(18)19-6-11-16-12(17-20-11)8-1-2-21-7-8/h1-5,7H,6H2
InChIKeyFRGYWMLLBJUCTB-UHFFFAOYSA-N
XLogP3.31
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-oxazol-5-yl)benzoate
CID 55835338
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 27304352
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 46620436
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 8977238
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 18091511
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18276017
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
CID 24520869
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2,5-difluorophenyl)sulfanylacetate
CID 9001071

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate (CID 26763453) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate is O=C(OCc1nc(-c2ccsc2)no1)c1cncc(Br)c1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate?
The InChIKey is FRGYWMLLBJUCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O3S/c14-10-3-9(4-15-5-10)13(18)19-6-11-16-12(17-20-11)8-1-2-21-7-8/h1-5,7H,6H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate has a molecular weight of 366.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 26763453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).