ethyl 2-(3-bromothiophen-2-yl)pentanoate

C11H15BrO2S — CID 83043654

IUPACethyl 2-(3-bromothiophen-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1sccc1Br
InChIInChI=1S/C11H15BrO2S/c1-3-5-8(11(13)14-4-2)10-9(12)6-7-15-10/h6-8H,3-5H2,1-2H3
InChIKeyIUSVYJHVZGDDPZ-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.96
Rot. Bonds5

About ethyl 2-(3-bromothiophen-2-yl)pentanoate

ethyl 2-(3-bromothiophen-2-yl)pentanoate (PubChem CID 83043654) has the molecular formula C11H15BrO2S and a molecular weight of 291.21 g/mol. Its IUPAC name is ethyl 2-(3-bromothiophen-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromothiophen-2-yl)pentanoate
PubChem CID83043654
Molecular FormulaC11H15BrO2S
Molecular Weight291.21 g/mol
Exact Mass290.00
IUPAC Nameethyl 2-(3-bromothiophen-2-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1sccc1Br
InChIInChI=1S/C11H15BrO2S/c1-3-5-8(11(13)14-4-2)10-9(12)6-7-15-10/h6-8H,3-5H2,1-2H3
InChIKeyIUSVYJHVZGDDPZ-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate
CID 113298285
ethyl 2-[1-(3-bromothiophen-2-yl)ethylamino]propanoate
CID 61498304
ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
CID 171230640
ethyl 2-(3-bromothiophen-2-yl)-2-(butan-2-ylamino)acetate
CID 115380668
1-(3-bromothiophen-2-yl)pentane-1,2-diol
CID 103454860
1-(3-bromothiophen-2-yl)-2-propylpentan-1-ol
CID 82987065
ethyl 2-(3-bromofuran-2-yl)pentanoate
CID 83042433
ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
CID 4654193
1-(3-bromothiophen-2-yl)-3-ethoxypropan-1-ol
CID 105119402
1-(3-bromothiophen-2-yl)-3-propoxypropan-1-ol
CID 105119347
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromothiophen-2-yl)pentanoate?
The IUPAC name of ethyl 2-(3-bromothiophen-2-yl)pentanoate (CID 83043654) is ethyl 2-(3-bromothiophen-2-yl)pentanoate.
What is the SMILES notation for ethyl 2-(3-bromothiophen-2-yl)pentanoate?
The canonical SMILES for ethyl 2-(3-bromothiophen-2-yl)pentanoate is CCCC(C(=O)OCC)c1sccc1Br.
What is the InChIKey of ethyl 2-(3-bromothiophen-2-yl)pentanoate?
The InChIKey is IUSVYJHVZGDDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2S/c1-3-5-8(11(13)14-4-2)10-9(12)6-7-15-10/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(3-bromothiophen-2-yl)pentanoate?
ethyl 2-(3-bromothiophen-2-yl)pentanoate has a molecular weight of 291.21 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromothiophen-2-yl)pentanoate is sourced from PubChem (CID 83043654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).