[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate

C21H22N2O4S — CID 2466494

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-21(2)20(26)22-16-10-6-7-11-17(16)23(21)18(24)14-27-19(25)12-13-28-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,22,26)
InChIKeyJWDMCXBGHZSRPB-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.48
Rot. Bonds6

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2466494) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2466494
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-21(2)20(26)22-16-10-6-7-11-17(16)23(21)18(24)14-27-19(25)12-13-28-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,22,26)
InChIKeyJWDMCXBGHZSRPB-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2434543
(2-Oxo-2-phenothiazin-10-ylethyl) 2-acetamidoacetate
CID 2371061
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
CID 4857752
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfonylpropanoate
CID 2483386
N-(2-morpholin-4-ylphenyl)-2-phenylsulfanylacetamide
CID 2091613
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 3000180
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3884477
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 4855822
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 9119145
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24979984
2-(4-acetamidophenyl)sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 2490997

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2466494) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is JWDMCXBGHZSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-21(2)20(26)22-16-10-6-7-11-17(16)23(21)18(24)14-27-19(25)12-13-28-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3,(H,22,26).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 398.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2466494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).