ethyl 2-(5-acetylthiophen-2-yl)butanoate

C12H16O3S — CID 169140041

IUPACethyl 2-(5-acetylthiophen-2-yl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H16O3S/c1-4-9(12(14)15-5-2)11-7-6-10(16-11)8(3)13/h6-7,9H,4-5H2,1-3H3
InChIKeyYLJSEIWVGIZVOS-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-(5-acetylthiophen-2-yl)butanoate

ethyl 2-(5-acetylthiophen-2-yl)butanoate (PubChem CID 169140041) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 2-(5-acetylthiophen-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-acetylthiophen-2-yl)butanoate
PubChem CID169140041
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-(5-acetylthiophen-2-yl)butanoate
SMILESCCOC(=O)C(CC)c1ccc(C(C)=O)s1
InChIInChI=1S/C12H16O3S/c1-4-9(12(14)15-5-2)11-7-6-10(16-11)8(3)13/h6-7,9H,4-5H2,1-3H3
InChIKeyYLJSEIWVGIZVOS-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(1-amino-3-hydroxypropyl)thiophen-2-yl]ethanone;hydrochloride
CID 170874996
5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophene-2-carboxylic acid
CID 171865696
ethyl 2-[5-(4-methylphenyl)thiophen-2-yl]pentanoate
CID 141010217
ethane;ethyl 5-(1-hydroxyethyl)thiophene-2-carboxylate
CID 143276206
ethyl 2-phenylbutanoate;sulfane
CID 174662373
1-(5-diethylphosphoryloxythiophen-2-yl)ethanone
CID 174615841
ethyl 2-thiophen-3-ylbutanoate
CID 12577566
4-[5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)thiophen-2-yl]-4-oxobutanoic acid
CID 171866983
ethyl 5-[(1R)-1-hydroxy-3,3-dimethylbutyl]thiophene-2-carboxylate
CID 67484580
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
5-[(1S)-1-aminopropyl]thiophene-2-carboxylic acid
CID 55270481
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-acetylthiophen-2-yl)butanoate?
The IUPAC name of ethyl 2-(5-acetylthiophen-2-yl)butanoate (CID 169140041) is ethyl 2-(5-acetylthiophen-2-yl)butanoate.
What is the SMILES notation for ethyl 2-(5-acetylthiophen-2-yl)butanoate?
The canonical SMILES for ethyl 2-(5-acetylthiophen-2-yl)butanoate is CCOC(=O)C(CC)c1ccc(C(C)=O)s1.
What is the InChIKey of ethyl 2-(5-acetylthiophen-2-yl)butanoate?
The InChIKey is YLJSEIWVGIZVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-9(12(14)15-5-2)11-7-6-10(16-11)8(3)13/h6-7,9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(5-acetylthiophen-2-yl)butanoate?
ethyl 2-(5-acetylthiophen-2-yl)butanoate has a molecular weight of 240.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-acetylthiophen-2-yl)butanoate is sourced from PubChem (CID 169140041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).