[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

C21H19N3O5S — CID 46794119

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCC(OC(=O)CSc1cnc2ccccc2n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5S/c1-13(21(26)23-9-14-6-7-17-18(8-14)28-12-27-17)29-20(25)11-30-19-10-22-15-4-2-3-5-16(15)24-19/h2-8,10,13H,9,11-12H2,1H3,(H,23,26)
InChIKeyPJUIOGXGFMRMAM-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.70
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (PubChem CID 46794119) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
PubChem CID46794119
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate
SMILESCC(OC(=O)CSc1cnc2ccccc2n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5S/c1-13(21(26)23-9-14-6-7-17-18(8-14)28-12-27-17)29-20(25)11-30-19-10-22-15-4-2-3-5-16(15)24-19/h2-8,10,13H,9,11-12H2,1H3,(H,23,26)
InChIKeyPJUIOGXGFMRMAM-UHFFFAOYSA-N
XLogP2.70
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995064
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596825
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584895
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844542
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841816
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984254

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate (CID 46794119) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is CC(OC(=O)CSc1cnc2ccccc2n1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
The InChIKey is PJUIOGXGFMRMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-13(21(26)23-9-14-6-7-17-18(8-14)28-12-27-17)29-20(25)11-30-19-10-22-15-4-2-3-5-16(15)24-19/h2-8,10,13H,9,11-12H2,1H3,(H,23,26).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate has a molecular weight of 425.47 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-quinoxalin-2-ylsulfanylacetate is sourced from PubChem (CID 46794119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).