[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C19H13F4NO3S — CID 9062105

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)sc2cccc(F)c12
InChIInChI=1S/C19H13F4NO3S/c1-10-16-12(20)6-4-8-14(16)28-17(10)18(26)27-9-15(25)24-13-7-3-2-5-11(13)19(21,22)23/h2-8H,9H2,1H3,(H,24,25)
InChIKeyDAZZEAVNTMLDGV-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.16
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 9062105) has the molecular formula C19H13F4NO3S and a molecular weight of 411.38 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID9062105
Molecular FormulaC19H13F4NO3S
Molecular Weight411.38 g/mol
Exact Mass411.06
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)sc2cccc(F)c12
InChIInChI=1S/C19H13F4NO3S/c1-10-16-12(20)6-4-8-14(16)28-17(10)18(26)27-9-15(25)24-13-7-3-2-5-11(13)19(21,22)23/h2-8H,9H2,1H3,(H,24,25)
InChIKeyDAZZEAVNTMLDGV-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062165
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2359382
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8627011
[2-(cyclopentylamino)-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 9062074
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 22830673
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8958523
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418951
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 9062105) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)sc2cccc(F)c12.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is DAZZEAVNTMLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO3S/c1-10-16-12(20)6-4-8-14(16)28-17(10)18(26)27-9-15(25)24-13-7-3-2-5-11(13)19(21,22)23/h2-8H,9H2,1H3,(H,24,25).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9062105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).