ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate

C17H16O4S — CID 146164625

IUPACethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)C(=O)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-2-21-17(20)16(19)13(12-7-4-3-5-8-12)11-14(18)15-9-6-10-22-15/h3-10,13H,2,11H2,1H3
InChIKeyPIPMTKGRSLFSNY-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.24
Rot. Bonds7

About ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate

ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate (PubChem CID 146164625) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate
PubChem CID146164625
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Nameethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate
SMILESCCOC(=O)C(=O)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C17H16O4S/c1-2-21-17(20)16(19)13(12-7-4-3-5-8-12)11-14(18)15-9-6-10-22-15/h3-10,13H,2,11H2,1H3
InChIKeyPIPMTKGRSLFSNY-UHFFFAOYSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate 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 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate?
The IUPAC name of ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate (CID 146164625) is ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate.
What is the SMILES notation for ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate?
The canonical SMILES for ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate is CCOC(=O)C(=O)C(CC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate?
The InChIKey is PIPMTKGRSLFSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S/c1-2-21-17(20)16(19)13(12-7-4-3-5-8-12)11-14(18)15-9-6-10-22-15/h3-10,13H,2,11H2,1H3.
What are the key properties of ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate?
ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate has a molecular weight of 316.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 146164625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).