[3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate

C16H9F3O2S2 — CID 2740029

IUPAC[3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1ccc(-c2cccs2)s1
InChIInChI=1S/C16H9F3O2S2/c17-16(18,19)10-3-1-4-11(9-10)21-15(20)14-7-6-13(23-14)12-5-2-8-22-12/h1-9H
InChIKeyWLZNGQKMTWQVTN-UHFFFAOYSA-N
MW354.37 g/mol
LogP5.71
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate

[3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate (PubChem CID 2740029) has the molecular formula C16H9F3O2S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate
PubChem CID2740029
Molecular FormulaC16H9F3O2S2
Molecular Weight354.37 g/mol
Exact Mass354.00
IUPAC Name[3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1ccc(-c2cccs2)s1
InChIInChI=1S/C16H9F3O2S2/c17-16(18,19)10-3-1-4-11(9-10)21-15(20)14-7-6-13(23-14)12-5-2-8-22-12/h1-9H
InChIKeyWLZNGQKMTWQVTN-UHFFFAOYSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.37
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate 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 [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate (CID 2740029) is [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)c1ccc(-c2cccs2)s1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate?
The InChIKey is WLZNGQKMTWQVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S2/c17-16(18,19)10-3-1-4-11(9-10)21-15(20)14-7-6-13(23-14)12-5-2-8-22-12/h1-9H.
What are the key properties of [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate?
[3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 5-thiophen-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 2740029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).