ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate

C18H13F3O2S — CID 132606277

IUPACethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O2S/c1-2-23-17(22)16-15(13-5-3-4-6-14(13)24-16)11-7-9-12(10-8-11)18(19,20)21/h3-10H,2H2,1H3
InChIKeyRJGIISTUOCDVBX-UHFFFAOYSA-N
MW350.36 g/mol
LogP5.76
Rot. Bonds3

About ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate

ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate (PubChem CID 132606277) has the molecular formula C18H13F3O2S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
PubChem CID132606277
Molecular FormulaC18H13F3O2S
Molecular Weight350.36 g/mol
Exact Mass350.06
IUPAC Nameethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O2S/c1-2-23-17(22)16-15(13-5-3-4-6-14(13)24-16)11-7-9-12(10-8-11)18(19,20)21/h3-10H,2H2,1H3
InChIKeyRJGIISTUOCDVBX-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.36
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-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 ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate (CID 132606277) is ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is RJGIISTUOCDVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2S/c1-2-23-17(22)16-15(13-5-3-4-6-14(13)24-16)11-7-9-12(10-8-11)18(19,20)21/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate?
ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 350.36 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 132606277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).