ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

C25H18F4O2S — CID 67184725

IUPACethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F4O2S/c1-2-31-24(30)17-7-4-6-16(13-17)20-9-10-22(26)21-14-19(32-23(20)21)12-15-5-3-8-18(11-15)25(27,28)29/h3-11,13-14H,2,12H2,1H3
InChIKeyKTJSZLCMACJPPX-UHFFFAOYSA-N
MW458.48 g/mol
LogP7.49
Rot. Bonds5

About ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 67184725) has the molecular formula C25H18F4O2S and a molecular weight of 458.48 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID67184725
Molecular FormulaC25H18F4O2S
Molecular Weight458.48 g/mol
Exact Mass458.10
IUPAC Nameethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C25H18F4O2S/c1-2-31-24(30)17-7-4-6-16(13-17)20-9-10-22(26)21-14-19(32-23(20)21)12-15-5-3-8-18(11-15)25(27,28)29/h3-11,13-14H,2,12H2,1H3
InChIKeyKTJSZLCMACJPPX-UHFFFAOYSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
CID 87302058
ethyl 3-[2-(bromomethyl)-4-fluoro-1-benzothiophen-7-yl]benzoate;tribromophosphane
CID 87301781
3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
CID 59193808
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
ethyl 3-[2-[(3-methylsulfonylphenyl)methyl]-1-benzothiophen-7-yl]benzoate
CID 67185788
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
[6-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl] trifluoromethanesulfonate
CID 86639192
N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
3-[6-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]benzoic acid
CID 67185332
(7-bromo-4-fluoro-1-benzothiophen-2-yl)methanol;ethyl 3-fluoro-5-[4-fluoro-2-(hydroxymethyl)-1-benzothiophen-7-yl]benzoate
CID 162065630
3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (CID 67184725) is ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(F)c3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is KTJSZLCMACJPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4O2S/c1-2-31-24(30)17-7-4-6-16(13-17)20-9-10-22(26)21-14-19(32-23(20)21)12-15-5-3-8-18(11-15)25(27,28)29/h3-11,13-14H,2,12H2,1H3.
What are the key properties of ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 458.48 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 67184725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).