[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C20H20F3NO3S — CID 7363655

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1
InChIInChI=1S/C20H20F3NO3S/c1-2-12-7-8-16-13(9-12)10-17(28-16)19(26)27-11-18(25)24-15-6-4-3-5-14(15)20(21,22)23/h3-6,10,12H,2,7-9,11H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyYDOFQXBXGLADDF-GFCCVEGCSA-N
MW411.45 g/mol
LogP5.08
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7363655) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7363655
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1
InChIInChI=1S/C20H20F3NO3S/c1-2-12-7-8-16-13(9-12)10-17(28-16)19(26)27-11-18(25)24-15-6-4-3-5-14(15)20(21,22)23/h3-6,10,12H,2,7-9,11H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyYDOFQXBXGLADDF-GFCCVEGCSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363589
[2-(2-cyanoanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7734395
[2-(2-nitroanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7734468
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650093
[2-(2,5-dimethylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363626
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42979450
[2-(tert-butylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668453
[2-(3,4-difluoroanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363594
[2-(3-methylanilino)-2-oxoethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363581
[2-oxo-2-(4-sulfamoylanilino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2668875
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363592
[2-(ethoxycarbonylamino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363502

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7363655) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2C1.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is YDOFQXBXGLADDF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-2-12-7-8-16-13(9-12)10-17(28-16)19(26)27-11-18(25)24-15-6-4-3-5-14(15)20(21,22)23/h3-6,10,12H,2,7-9,11H2,1H3,(H,24,25)/t12-/m1/s1.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 5.08, 5 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] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7363655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).