[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

C19H14F3N3O3S — CID 33485557

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H14F3N3O3S/c1-10(19(27)25-14-7-6-11(20)17(21)18(14)22)28-16(26)9-29-15-8-23-12-4-2-3-5-13(12)24-15/h2-8,10H,9H2,1H3,(H,25,27)/t10-/m1/s1
InChIKeyXHHTWRSGUZVUID-SNVBAGLBSA-N
MW421.40 g/mol
LogP3.71
Rot. Bonds6

About [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 33485557) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
PubChem CID33485557
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H14F3N3O3S/c1-10(19(27)25-14-7-6-11(20)17(21)18(14)22)28-16(26)9-29-15-8-23-12-4-2-3-5-13(12)24-15/h2-8,10H,9H2,1H3,(H,25,27)/t10-/m1/s1
InChIKeyXHHTWRSGUZVUID-SNVBAGLBSA-N
XLogP3.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794172
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794232
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794162
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788613
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352635
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-phenylbutanoate
CID 7266001
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 98595933
[(2S)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 124725044
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 55322904
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8658611
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (CID 33485557) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is C[C@@H](OC(=O)CSc1cnc2ccccc2n1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is XHHTWRSGUZVUID-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c1-10(19(27)25-14-7-6-11(20)17(21)18(14)22)28-16(26)9-29-15-8-23-12-4-2-3-5-13(12)24-15/h2-8,10H,9H2,1H3,(H,25,27)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 421.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 33485557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).