ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate

C19H20O4S — CID 146164624

IUPACethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)C(C(C)=O)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-3-23-19(22)18(13(2)20)15(14-8-5-4-6-9-14)12-16(21)17-10-7-11-24-17/h4-11,15,18H,3,12H2,1-2H3
InChIKeyFHWMHLPNMMUWDR-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.87
Rot. Bonds8

About ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate

ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate (PubChem CID 146164624) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate
PubChem CID146164624
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Nameethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)C(C(C)=O)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C19H20O4S/c1-3-23-19(22)18(13(2)20)15(14-8-5-4-6-9-14)12-16(21)17-10-7-11-24-17/h4-11,15,18H,3,12H2,1-2H3
InChIKeyFHWMHLPNMMUWDR-UHFFFAOYSA-N
XLogP3.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
The IUPAC name of ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate (CID 146164624) is ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate.
What is the SMILES notation for ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
The canonical SMILES for ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate is CCOC(=O)C(C(C)=O)C(CC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
The InChIKey is FHWMHLPNMMUWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S/c1-3-23-19(22)18(13(2)20)15(14-8-5-4-6-9-14)12-16(21)17-10-7-11-24-17/h4-11,15,18H,3,12H2,1-2H3.
What are the key properties of ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate has a molecular weight of 344.43 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 146164624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).