[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

C24H21F3N2O4S — CID 26232502

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F3N2O4S/c25-24(26,27)18-8-4-5-9-19(18)28-21(30)15-33-23(31)20-14-17(16-6-2-1-3-7-16)22(34-20)29-10-12-32-13-11-29/h1-9,14H,10-13,15H2,(H,28,30)
InChIKeyJYZLPYILESLQCR-UHFFFAOYSA-N
MW490.50 g/mol
LogP5.07
Rot. Bonds6

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (PubChem CID 26232502) has the molecular formula C24H21F3N2O4S and a molecular weight of 490.50 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
PubChem CID26232502
Molecular FormulaC24H21F3N2O4S
Molecular Weight490.50 g/mol
Exact Mass490.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H21F3N2O4S/c25-24(26,27)18-8-4-5-9-19(18)28-21(30)15-33-23(31)20-14-17(16-6-2-1-3-7-16)22(34-20)29-10-12-32-13-11-29/h1-9,14H,10-13,15H2,(H,28,30)
InChIKeyJYZLPYILESLQCR-UHFFFAOYSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate (CID 26232502) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is O=C(COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
The InChIKey is JYZLPYILESLQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4S/c25-24(26,27)18-8-4-5-9-19(18)28-21(30)15-33-23(31)20-14-17(16-6-2-1-3-7-16)22(34-20)29-10-12-32-13-11-29/h1-9,14H,10-13,15H2,(H,28,30).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate has a molecular weight of 490.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-morpholin-4-yl-4-phenylthiophene-2-carboxylate is sourced from PubChem (CID 26232502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).