2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid

C14H15BrN2O3S — CID 114512997

IUPAC2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(c2nc(-c3cc(Br)cs3)no2)C1
InChIInChI=1S/C14H15BrN2O3S/c1-2-7-3-9(10(4-7)14(18)19)13-16-12(17-20-13)11-5-8(15)6-21-11/h5-7,9-10H,2-4H2,1H3,(H,18,19)
InChIKeyMDVBMPDSNYBONS-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.16
Rot. Bonds4

About 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid

2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid (PubChem CID 114512997) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid
PubChem CID114512997
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(c2nc(-c3cc(Br)cs3)no2)C1
InChIInChI=1S/C14H15BrN2O3S/c1-2-7-3-9(10(4-7)14(18)19)13-16-12(17-20-13)11-5-8(15)6-21-11/h5-7,9-10H,2-4H2,1H3,(H,18,19)
InChIKeyMDVBMPDSNYBONS-UHFFFAOYSA-N
XLogP4.16
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid (CID 114512997) is 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(c2nc(-c3cc(Br)cs3)no2)C1.
What is the InChIKey of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid?
The InChIKey is MDVBMPDSNYBONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-2-7-3-9(10(4-7)14(18)19)13-16-12(17-20-13)11-5-8(15)6-21-11/h5-7,9-10H,2-4H2,1H3,(H,18,19).
What are the key properties of 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid?
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid has a molecular weight of 371.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-4-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114512997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).