ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate

C16H17F3N2O5S — CID 2732930

IUPACethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C16H17F3N2O5S/c1-2-25-15(24)11-8-27-12(14(23)21-11)7-13(22)20-9-3-5-10(6-4-9)26-16(17,18)19/h3-6,11-12H,2,7-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyWLIWLLUJPSFLBR-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.08
Rot. Bonds6

About ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate

ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate (PubChem CID 2732930) has the molecular formula C16H17F3N2O5S and a molecular weight of 406.38 g/mol. Its IUPAC name is ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate
PubChem CID2732930
Molecular FormulaC16H17F3N2O5S
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Nameethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C16H17F3N2O5S/c1-2-25-15(24)11-8-27-12(14(23)21-11)7-13(22)20-9-3-5-10(6-4-9)26-16(17,18)19/h3-6,11-12H,2,7-8H2,1H3,(H,20,22)(H,21,23)
InChIKeyWLIWLLUJPSFLBR-UHFFFAOYSA-N
XLogP2.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate (CID 2732930) is ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate is CCOC(=O)C1CSC(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C(=O)N1.
What is the InChIKey of ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate?
The InChIKey is WLIWLLUJPSFLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O5S/c1-2-25-15(24)11-8-27-12(14(23)21-11)7-13(22)20-9-3-5-10(6-4-9)26-16(17,18)19/h3-6,11-12H,2,7-8H2,1H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate?
ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate has a molecular weight of 406.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 2732930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).