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

C21H22N2O5S — CID 11908233

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H22N2O5S/c1-4-29(27)17-12-8-5-9-14(17)19(25)28-13-18(24)23-16-11-7-6-10-15(16)22-20(26)21(23,2)3/h5-12H,4,13H2,1-3H3,(H,22,26)/t29-/m1/s1
InChIKeySJUKCEIWKIBMPK-GDLZYMKVSA-N
MW414.48 g/mol
LogP2.73
Rot. Bonds5

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

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (PubChem CID 11908233) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
PubChem CID11908233
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
SMILESCC[S@@](=O)c1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C21H22N2O5S/c1-4-29(27)17-12-8-5-9-14(17)19(25)28-13-18(24)23-16-11-7-6-10-15(16)22-20(26)21(23,2)3/h5-12H,4,13H2,1-3H3,(H,22,26)/t29-/m1/s1
InChIKeySJUKCEIWKIBMPK-GDLZYMKVSA-N
XLogP2.73
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722753
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 16540395
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2649907
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382604
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2547008
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723276
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 2474950
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 16522438
4-[2-(2-ethoxyphenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7840966
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677024
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 6213330

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate (CID 11908233) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate is CC[S@@](=O)c1ccccc1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
The InChIKey is SJUKCEIWKIBMPK-GDLZYMKVSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-29(27)17-12-8-5-9-14(17)19(25)28-13-18(24)23-16-11-7-6-10-15(16)22-20(26)21(23,2)3/h5-12H,4,13H2,1-3H3,(H,22,26)/t29-/m1/s1.
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate has a molecular weight of 414.48 g/mol, XLogP of 2.73, 5 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] 2-[(R)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11908233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).