[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate

C16H13BrN2O3S — CID 9230129

IUPAC[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C16H13BrN2O3S/c1-2-10-3-5-11(6-4-10)16(20)21-9-14-18-19-15(22-14)12-7-8-13(17)23-12/h3-8H,2,9H2,1H3
InChIKeyWSHOYDUXLJSUAP-UHFFFAOYSA-N
MW393.26 g/mol
LogP4.48
Rot. Bonds5

About [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate (PubChem CID 9230129) has the molecular formula C16H13BrN2O3S and a molecular weight of 393.26 g/mol. Its IUPAC name is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate.

Molecular Properties

Compound Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
PubChem CID9230129
Molecular FormulaC16H13BrN2O3S
Molecular Weight393.26 g/mol
Exact Mass391.98
IUPAC Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C16H13BrN2O3S/c1-2-10-3-5-11(6-4-10)16(20)21-9-14-18-19-15(22-14)12-7-8-13(17)23-12/h3-8H,2,9H2,1H3
InChIKeyWSHOYDUXLJSUAP-UHFFFAOYSA-N
XLogP4.48
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate
CID 9197367
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate
CID 9201725
4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015521
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386459
ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112685416
[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 38903601
[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]methanamine
CID 106484810
N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 60685576
N-[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]acetamide
CID 9353822
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-bromothiophene-2-carboxylate
CID 18085468
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl benzoate
CID 2516937
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate?
The IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate (CID 9230129) is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate.
What is the SMILES notation for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate?
The canonical SMILES for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate is CCc1ccc(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)cc1.
What is the InChIKey of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate?
The InChIKey is WSHOYDUXLJSUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3S/c1-2-10-3-5-11(6-4-10)16(20)21-9-14-18-19-15(22-14)12-7-8-13(17)23-12/h3-8H,2,9H2,1H3.
What are the key properties of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate?
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate has a molecular weight of 393.26 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate is sourced from PubChem (CID 9230129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).