dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate

C13H13F3O4S — CID 102224740

IUPACdimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate
SMILESCOC(=O)C(C/C=C/c1cccs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-19-10(17)12(11(18)20-2,13(14,15)16)7-3-5-9-6-4-8-21-9/h3-6,8H,7H2,1-2H3/b5-3+
InChIKeyOITXIFJZBRRMOL-HWKANZROSA-N
MW322.30 g/mol
LogP3.05
Rot. Bonds5

About dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate

dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate (PubChem CID 102224740) has the molecular formula C13H13F3O4S and a molecular weight of 322.30 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate
PubChem CID102224740
Molecular FormulaC13H13F3O4S
Molecular Weight322.30 g/mol
Exact Mass322.05
IUPAC Namedimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate
SMILESCOC(=O)C(C/C=C/c1cccs1)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H13F3O4S/c1-19-10(17)12(11(18)20-2,13(14,15)16)7-3-5-9-6-4-8-21-9/h3-6,8H,7H2,1-2H3/b5-3+
InChIKeyOITXIFJZBRRMOL-HWKANZROSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate 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 dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate (CID 102224740) is dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate is COC(=O)C(C/C=C/c1cccs1)(C(=O)OC)C(F)(F)F.
What is the InChIKey of dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate?
The InChIKey is OITXIFJZBRRMOL-HWKANZROSA-N. The full InChI is InChI=1S/C13H13F3O4S/c1-19-10(17)12(11(18)20-2,13(14,15)16)7-3-5-9-6-4-8-21-9/h3-6,8H,7H2,1-2H3/b5-3+.
What are the key properties of dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate?
dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate has a molecular weight of 322.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 102224740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).