ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate

C13H16O4S — CID 66924672

IUPACethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate
SMILESCCOC(=O)C(C(C)=O)C(C)C(=O)c1ccsc1
InChIInChI=1S/C13H16O4S/c1-4-17-13(16)11(9(3)14)8(2)12(15)10-5-6-18-7-10/h5-8,11H,4H2,1-3H3
InChIKeyQAKQIXFCTPWRJJ-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate

ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate (PubChem CID 66924672) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate
PubChem CID66924672
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate
SMILESCCOC(=O)C(C(C)=O)C(C)C(=O)c1ccsc1
InChIInChI=1S/C13H16O4S/c1-4-17-13(16)11(9(3)14)8(2)12(15)10-5-6-18-7-10/h5-8,11H,4H2,1-3H3
InChIKeyQAKQIXFCTPWRJJ-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate?
The IUPAC name of ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate (CID 66924672) is ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate.
What is the SMILES notation for ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate?
The canonical SMILES for ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate is CCOC(=O)C(C(C)=O)C(C)C(=O)c1ccsc1.
What is the InChIKey of ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate?
The InChIKey is QAKQIXFCTPWRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-4-17-13(16)11(9(3)14)8(2)12(15)10-5-6-18-7-10/h5-8,11H,4H2,1-3H3.
What are the key properties of ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate?
ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate has a molecular weight of 268.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-methyl-4-oxo-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 66924672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).