ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

C25H19F3O2S — CID 67184618

IUPACethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H19F3O2S/c1-2-30-24(29)19-9-4-7-17(14-19)22-11-5-8-18-15-21(31-23(18)22)13-16-6-3-10-20(12-16)25(26,27)28/h3-12,14-15H,2,13H2,1H3
InChIKeyLWGHNRBDGRRQKY-UHFFFAOYSA-N
MW440.49 g/mol
LogP7.35
Rot. Bonds5

About ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67184618) has the molecular formula C25H19F3O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67184618
Molecular FormulaC25H19F3O2S
Molecular Weight440.49 g/mol
Exact Mass440.11
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H19F3O2S/c1-2-30-24(29)19-9-4-7-17(14-19)22-11-5-8-18-15-21(31-23(18)22)13-16-6-3-10-20(12-16)25(26,27)28/h3-12,14-15H,2,13H2,1H3
InChIKeyLWGHNRBDGRRQKY-UHFFFAOYSA-N
XLogP7.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate 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-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (CID 67184618) is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is LWGHNRBDGRRQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3O2S/c1-2-30-24(29)19-9-4-7-17(14-19)22-11-5-8-18-15-21(31-23(18)22)13-16-6-3-10-20(12-16)25(26,27)28/h3-12,14-15H,2,13H2,1H3.
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 440.49 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67184618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).