diethyl 2-thiophen-3-ylpropanedioate

C11H14O4S — CID 3015942

IUPACdiethyl 2-thiophen-3-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccsc1
InChIInChI=1S/C11H14O4S/c1-3-14-10(12)9(11(13)15-4-2)8-5-6-16-7-8/h5-7,9H,3-4H2,1-2H3
InChIKeyAURROROYQPIDRG-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.96
Rot. Bonds5

About diethyl 2-thiophen-3-ylpropanedioate

diethyl 2-thiophen-3-ylpropanedioate (PubChem CID 3015942) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is diethyl 2-thiophen-3-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-thiophen-3-ylpropanedioate
PubChem CID3015942
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namediethyl 2-thiophen-3-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccsc1
InChIInChI=1S/C11H14O4S/c1-3-14-10(12)9(11(13)15-4-2)8-5-6-16-7-8/h5-7,9H,3-4H2,1-2H3
InChIKeyAURROROYQPIDRG-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-thiophen-3-ylpropanedioate 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 diethyl 2-thiophen-3-ylpropanedioate?
The IUPAC name of diethyl 2-thiophen-3-ylpropanedioate (CID 3015942) is diethyl 2-thiophen-3-ylpropanedioate.
What is the SMILES notation for diethyl 2-thiophen-3-ylpropanedioate?
The canonical SMILES for diethyl 2-thiophen-3-ylpropanedioate is CCOC(=O)C(C(=O)OCC)c1ccsc1.
What is the InChIKey of diethyl 2-thiophen-3-ylpropanedioate?
The InChIKey is AURROROYQPIDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-14-10(12)9(11(13)15-4-2)8-5-6-16-7-8/h5-7,9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-thiophen-3-ylpropanedioate?
diethyl 2-thiophen-3-ylpropanedioate has a molecular weight of 242.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-thiophen-3-ylpropanedioate is sourced from PubChem (CID 3015942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).