ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

C12H13BrN2O3S — CID 79471708

IUPACethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C12H13BrN2O3S/c1-4-17-11(16)12(2,3)10-14-9(15-18-10)7-5-6-8(13)19-7/h5-6H,4H2,1-3H3
InChIKeyQUCOLDUQYPNTME-UHFFFAOYSA-N
MW345.22 g/mol
LogP3.40
Rot. Bonds4

About ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (PubChem CID 79471708) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
PubChem CID79471708
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Nameethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C12H13BrN2O3S/c1-4-17-11(16)12(2,3)10-14-9(15-18-10)7-5-6-8(13)19-7/h5-6H,4H2,1-3H3
InChIKeyQUCOLDUQYPNTME-UHFFFAOYSA-N
XLogP3.40
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (CID 79471708) is ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1nc(-c2ccc(Br)s2)no1.
What is the InChIKey of ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The InChIKey is QUCOLDUQYPNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-4-17-11(16)12(2,3)10-14-9(15-18-10)7-5-6-8(13)19-7/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate has a molecular weight of 345.22 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 79471708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).