3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid

C23H16F3NO2S — CID 67187092

IUPAC3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(CNc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NO2S/c24-23(25,26)17-7-3-8-18(12-17)27-13-19-11-15-5-2-9-20(21(15)30-19)14-4-1-6-16(10-14)22(28)29/h1-12,27H,13H2,(H,28,29)
InChIKeyDROPMYMKPKLKGV-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.90
Rot. Bonds5

About 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid

3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67187092) has the molecular formula C23H16F3NO2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID67187092
Molecular FormulaC23H16F3NO2S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3cc(CNc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NO2S/c24-23(25,26)17-7-3-8-18(12-17)27-13-19-11-15-5-2-9-20(21(15)30-19)14-4-1-6-16(10-14)22(28)29/h1-12,27H,13H2,(H,28,29)
InChIKeyDROPMYMKPKLKGV-UHFFFAOYSA-N
XLogP6.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid 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-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid (CID 67187092) is 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3cc(CNc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is DROPMYMKPKLKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO2S/c24-23(25,26)17-7-3-8-18(12-17)27-13-19-11-15-5-2-9-20(21(15)30-19)14-4-1-6-16(10-14)22(28)29/h1-12,27H,13H2,(H,28,29).
What are the key properties of 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 427.45 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67187092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).