[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

C16H12F3NO4S — CID 2430397

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3NO4S/c17-9-3-4-10(16(19)15(9)18)20-13(22)8-24-14(23)6-5-11(21)12-2-1-7-25-12/h1-4,7H,5-6,8H2,(H,20,22)
InChIKeyFIHGOPACCFCKBP-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.31
Rot. Bonds7

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2430397) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2430397
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H12F3NO4S/c17-9-3-4-10(16(19)15(9)18)20-13(22)8-24-14(23)6-5-11(21)12-2-1-7-25-12/h1-4,7H,5-6,8H2,(H,20,22)
InChIKeyFIHGOPACCFCKBP-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2430397) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is FIHGOPACCFCKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-9-3-4-10(16(19)15(9)18)20-13(22)8-24-14(23)6-5-11(21)12-2-1-7-25-12/h1-4,7H,5-6,8H2,(H,20,22).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 371.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2430397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).