[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

C21H19N3O4S — CID 46794232

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)CSc2cnc3ccccc3n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(25)15-7-9-16(10-8-15)23-21(27)14(2)28-20(26)12-29-19-11-22-17-5-3-4-6-18(17)24-19/h3-11,14H,12H2,1-2H3,(H,23,27)
InChIKeyAYEAMPKRINNDLI-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.49
Rot. Bonds7

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 46794232) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
PubChem CID46794232
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)CSc2cnc3ccccc3n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-13(25)15-7-9-16(10-8-15)23-21(27)14(2)28-20(26)12-29-19-11-22-17-5-3-4-6-18(17)24-19/h3-11,14H,12H2,1-2H3,(H,23,27)
InChIKeyAYEAMPKRINNDLI-UHFFFAOYSA-N
XLogP3.49
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794162
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794172
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 33485557
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-quinoxalin-2-ylsulfanylacetate
CID 55322904
[(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-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794132
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
CID 46794119
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846909
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773087
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (CID 46794232) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)CSc2cnc3ccccc3n2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is AYEAMPKRINNDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13(25)15-7-9-16(10-8-15)23-21(27)14(2)28-20(26)12-29-19-11-22-17-5-3-4-6-18(17)24-19/h3-11,14H,12H2,1-2H3,(H,23,27).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 409.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 46794232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).