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

C25H20F3NO2S — CID 67187199

IUPACethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(CNc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H20F3NO2S/c1-2-31-24(30)18-8-3-6-16(12-18)22-11-4-7-17-13-21(32-23(17)22)15-29-20-10-5-9-19(14-20)25(26,27)28/h3-14,29H,2,15H2,1H3
InChIKeyYZPXGHNBTNLBRO-UHFFFAOYSA-N
MW455.50 g/mol
LogP7.38
Rot. Bonds6

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

ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67187199) has the molecular formula C25H20F3NO2S and a molecular weight of 455.50 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67187199
Molecular FormulaC25H20F3NO2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc3cc(CNc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H20F3NO2S/c1-2-31-24(30)18-8-3-6-16(12-18)22-11-4-7-17-13-21(32-23(17)22)15-29-20-10-5-9-19(14-20)25(26,27)28/h3-14,29H,2,15H2,1H3
InChIKeyYZPXGHNBTNLBRO-UHFFFAOYSA-N
XLogP7.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate (CID 67187199) is ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2cccc3cc(CNc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is YZPXGHNBTNLBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO2S/c1-2-31-24(30)18-8-3-6-16(12-18)22-11-4-7-17-13-21(32-23(17)22)15-29-20-10-5-9-19(14-20)25(26,27)28/h3-14,29H,2,15H2,1H3.
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 455.50 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)anilino]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67187199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).