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

C16H13BrN2O4S — CID 9197367

IUPAC[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C16H13BrN2O4S/c1-2-21-11-5-3-10(4-6-11)16(20)22-9-14-18-19-15(23-14)12-7-8-13(17)24-12/h3-8H,2,9H2,1H3
InChIKeyNFYJPHJRAKEUGX-UHFFFAOYSA-N
MW409.26 g/mol
LogP4.32
Rot. Bonds6

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

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate (PubChem CID 9197367) has the molecular formula C16H13BrN2O4S and a molecular weight of 409.26 g/mol. Its IUPAC name is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate.

Molecular Properties

Compound Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate
PubChem CID9197367
Molecular FormulaC16H13BrN2O4S
Molecular Weight409.26 g/mol
Exact Mass407.98
IUPAC Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)cc1
InChIInChI=1S/C16H13BrN2O4S/c1-2-21-11-5-3-10(4-6-11)16(20)22-9-14-18-19-15(23-14)12-7-8-13(17)24-12/h3-8H,2,9H2,1H3
InChIKeyNFYJPHJRAKEUGX-UHFFFAOYSA-N
XLogP4.32
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate?
The IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate (CID 9197367) is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate.
What is the SMILES notation for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate?
The canonical SMILES for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate is CCOc1ccc(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-ethoxybenzoate?
The InChIKey is NFYJPHJRAKEUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4S/c1-2-21-11-5-3-10(4-6-11)16(20)22-9-14-18-19-15(23-14)12-7-8-13(17)24-12/h3-8H,2,9H2,1H3.
What are the key properties of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate?
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate has a molecular weight of 409.26 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethoxybenzoate is sourced from PubChem (CID 9197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).