[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C15H18F3NO3S — CID 7728185

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)OCC(=O)NCC(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO3S/c1-2-9-3-4-11-10(5-9)6-12(23-11)14(21)22-7-13(20)19-8-15(16,17)18/h6,9H,2-5,7-8H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyQFNFKEUZLZRACB-VIFPVBQESA-N
MW349.37 g/mol
LogP3.10
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7728185) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID7728185
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC[C@H]1CCc2sc(C(=O)OCC(=O)NCC(F)(F)F)cc2C1
InChIInChI=1S/C15H18F3NO3S/c1-2-9-3-4-11-10(5-9)6-12(23-11)14(21)22-7-13(20)19-8-15(16,17)18/h6,9H,2-5,7-8H2,1H3,(H,19,20)/t9-/m0/s1
InChIKeyQFNFKEUZLZRACB-VIFPVBQESA-N
XLogP3.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7728185) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC[C@H]1CCc2sc(C(=O)OCC(=O)NCC(F)(F)F)cc2C1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is QFNFKEUZLZRACB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-2-9-3-4-11-10(5-9)6-12(23-11)14(21)22-7-13(20)19-8-15(16,17)18/h6,9H,2-5,7-8H2,1H3,(H,19,20)/t9-/m0/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 349.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7728185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).