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

C14H9BrN2O3S — CID 55448997

IUPAC(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate
SMILESO=C(OCc1noc(-c2cccs2)n1)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN2O3S/c15-10-5-3-9(4-6-10)14(18)19-8-12-16-13(20-17-12)11-2-1-7-21-11/h1-7H,8H2
InChIKeyMSOKEJQOVWJACX-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.92
Rot. Bonds4

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

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate (PubChem CID 55448997) has the molecular formula C14H9BrN2O3S and a molecular weight of 365.21 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate
PubChem CID55448997
Molecular FormulaC14H9BrN2O3S
Molecular Weight365.21 g/mol
Exact Mass363.95
IUPAC Name(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate
SMILESO=C(OCc1noc(-c2cccs2)n1)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrN2O3S/c15-10-5-3-9(4-6-10)14(18)19-8-12-16-13(20-17-12)11-2-1-7-21-11/h1-7H,8H2
InChIKeyMSOKEJQOVWJACX-UHFFFAOYSA-N
XLogP3.92
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643790
(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
(4-fluorophenyl)-[4-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 38906192
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 55448467
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 3-bromoadamantane-1-carboxylate
CID 55449102
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 5-methylsulfanyl-2-nitrobenzoate
CID 38548418
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 37326452
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
CID 7669328
2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzonitrile
CID 37324478
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55934693

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate?
The IUPAC name of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate (CID 55448997) is (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate?
The canonical SMILES for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate is O=C(OCc1noc(-c2cccs2)n1)c1ccc(Br)cc1.
What is the InChIKey of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate?
The InChIKey is MSOKEJQOVWJACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O3S/c15-10-5-3-9(4-6-10)14(18)19-8-12-16-13(20-17-12)11-2-1-7-21-11/h1-7H,8H2.
What are the key properties of (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate?
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate has a molecular weight of 365.21 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 4-bromobenzoate is sourced from PubChem (CID 55448997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).