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

C24H18F3NO2S — CID 67184527

IUPAC3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCN(Cc1cc2cccc(-c3cccc(C(=O)O)c3)c2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3NO2S/c1-28(19-9-4-8-18(13-19)24(25,26)27)14-20-12-16-6-3-10-21(22(16)31-20)15-5-2-7-17(11-15)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyAISURQWXOZRTIO-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.92
Rot. Bonds5

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

3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67184527) has the molecular formula C24H18F3NO2S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID67184527
Molecular FormulaC24H18F3NO2S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCN(Cc1cc2cccc(-c3cccc(C(=O)O)c3)c2s1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3NO2S/c1-28(19-9-4-8-18(13-19)24(25,26)27)14-20-12-16-6-3-10-21(22(16)31-20)15-5-2-7-17(11-15)23(29)30/h2-13H,14H2,1H3,(H,29,30)
InChIKeyAISURQWXOZRTIO-UHFFFAOYSA-N
XLogP6.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid (CID 67184527) is 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid is CN(Cc1cc2cccc(-c3cccc(C(=O)O)c3)c2s1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is AISURQWXOZRTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2S/c1-28(19-9-4-8-18(13-19)24(25,26)27)14-20-12-16-6-3-10-21(22(16)31-20)15-5-2-7-17(11-15)23(29)30/h2-13H,14H2,1H3,(H,29,30).
What are the key properties of 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid?
3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 441.47 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-methyl-3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).