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

C14H15BrN2O3S — CID 79480611

IUPACethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccc(Br)s3)no2)CCCC1
InChIInChI=1S/C14H15BrN2O3S/c1-2-19-13(18)14(7-3-4-8-14)12-16-11(17-20-12)9-5-6-10(15)21-9/h5-6H,2-4,7-8H2,1H3
InChIKeyJULGSSAFSDAAPM-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.94
Rot. Bonds4

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

ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate (PubChem CID 79480611) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate
PubChem CID79480611
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Nameethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nc(-c3ccc(Br)s3)no2)CCCC1
InChIInChI=1S/C14H15BrN2O3S/c1-2-19-13(18)14(7-3-4-8-14)12-16-11(17-20-12)9-5-6-10(15)21-9/h5-6H,2-4,7-8H2,1H3
InChIKeyJULGSSAFSDAAPM-UHFFFAOYSA-N
XLogP3.94
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate (CID 79480611) is ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate is CCOC(=O)C1(c2nc(-c3ccc(Br)s3)no2)CCCC1.
What is the InChIKey of ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
The InChIKey is JULGSSAFSDAAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-2-19-13(18)14(7-3-4-8-14)12-16-11(17-20-12)9-5-6-10(15)21-9/h5-6H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate?
ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79480611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).