ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate

C11H14O3S — CID 19009734

IUPACethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
SMILESCCOC(=O)C(Cc1cccs1)C(C)=O
InChIInChI=1S/C11H14O3S/c1-3-14-11(13)10(8(2)12)7-9-5-4-6-15-9/h4-6,10H,3,7H2,1-2H3
InChIKeyPTJFFAHGMICMMN-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.06
Rot. Bonds5

About ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate

ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate (PubChem CID 19009734) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
PubChem CID19009734
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate
SMILESCCOC(=O)C(Cc1cccs1)C(C)=O
InChIInChI=1S/C11H14O3S/c1-3-14-11(13)10(8(2)12)7-9-5-4-6-15-9/h4-6,10H,3,7H2,1-2H3
InChIKeyPTJFFAHGMICMMN-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
ethyl 3-oxo-2-(thiophene-2-carbonyl)-3-thiophen-2-ylpropanoate
CID 139814505
ethyl acetate;thiophen-2-ylmethanol
CID 160876049
ethyl (2R)-2-hydroxy-3-oxo-4-thiophen-2-ylbutanoate
CID 100936986
diethyl 2-[(E)-6-thiophen-2-ylhex-2-enyl]propanedioate
CID 15054086
ethyl acetate;2-(methoxymethyl)thiophene
CID 174707277
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
ethyl 2-chloro-3-oxo-3-thiophen-2-ylpropanoate
CID 57214731
3-methyl-1-thiophen-2-ylpentan-2-amine
CID 61079599
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate (CID 19009734) is ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate is CCOC(=O)C(Cc1cccs1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate?
The InChIKey is PTJFFAHGMICMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-3-14-11(13)10(8(2)12)7-9-5-4-6-15-9/h4-6,10H,3,7H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate?
ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate has a molecular weight of 226.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(thiophen-2-ylmethyl)butanoate is sourced from PubChem (CID 19009734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).