ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate

C11H12O3S — CID 11042358

IUPACethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\c1cccs1)C(C)=O
InChIInChI=1S/C11H12O3S/c1-3-14-11(13)10(8(2)12)7-9-5-4-6-15-9/h4-7H,3H2,1-2H3/b10-7-
InChIKeyHDEPAJRNHPCHAL-YFHOEESVSA-N
MW224.28 g/mol
LogP2.28
Rot. Bonds4

About ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate

ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate (PubChem CID 11042358) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
PubChem CID11042358
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Nameethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C\c1cccs1)C(C)=O
InChIInChI=1S/C11H12O3S/c1-3-14-11(13)10(8(2)12)7-9-5-4-6-15-9/h4-7H,3H2,1-2H3/b10-7-
InChIKeyHDEPAJRNHPCHAL-YFHOEESVSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,3-Diethyl 2-(2-thienylmethylene)propanedioate
CID 34880
Ethyl (2E)-2-cyano-3-(2-thienyl)-2-propenoate
CID 696310
Methyl 3-(2-thienyl)acrylate
CID 5709013
dimethyl 2-((2E)-2-methyl-3-(2-thienyl)prop-2-enylidene)propane-1,3-dioate
CID 5403792
2,2-Dimethyl-5-(2-thienylmethylene)-1,3-dioxane-4,6-dione
CID 719084
4-hydroxy-6-methyl-3-[3-(2-thienyl)acryloyl]-2H-pyran-2-one
CID 135409945
(3E,5E)-3,5-bis(thiophen-2-ylmethylidene)oxan-4-one
CID 5716800
2,2-Dimethyl-5-[(5-methylsulfanylthiophen-2-yl)methylidene]-1,3-dioxane-4,6-dione
CID 2740391
(2E)-2-[(E)-1-methoxy-3-thiophen-2-ylprop-2-enylidene]-4-methylcyclopent-4-ene-1,3-dione
CID 16099221
methyl (2E,4E,6E)-3,5-dimethoxy-4-methyl-7-thiophen-2-ylhepta-2,4,6-trienoate
CID 44327959
(2S)-5-methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682562
5-Methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682563

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The IUPAC name of ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate (CID 11042358) is ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate.
What is the SMILES notation for ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The canonical SMILES for ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate is CCOC(=O)/C(=C\c1cccs1)C(C)=O.
What is the InChIKey of ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
The InChIKey is HDEPAJRNHPCHAL-YFHOEESVSA-N. The full InChI is InChI=1S/C11H12O3S/c1-3-14-11(13)10(8(2)12)7-9-5-4-6-15-9/h4-7H,3H2,1-2H3/b10-7-.
What are the key properties of ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate?
ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate has a molecular weight of 224.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate is sourced from PubChem (CID 11042358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).