[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

C21H20N2O4S — CID 32932722

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)c3ccc(SC)cc3)ccc21
InChIInChI=1S/C21H20N2O4S/c1-4-23-18-10-7-15(11-17(18)22-13(2)20(23)25)21(26)27-12-19(24)14-5-8-16(28-3)9-6-14/h5-11H,4,12H2,1-3H3
InChIKeyKWFTZQSZODZLRO-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.49
Rot. Bonds6

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (PubChem CID 32932722) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
PubChem CID32932722
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)c3ccc(SC)cc3)ccc21
InChIInChI=1S/C21H20N2O4S/c1-4-23-18-10-7-15(11-17(18)22-13(2)20(23)25)21(26)27-12-19(24)14-5-8-16(28-3)9-6-14/h5-11H,4,12H2,1-3H3
InChIKeyKWFTZQSZODZLRO-UHFFFAOYSA-N
XLogP3.49
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7991043
(3,3-dimethyl-2-oxobutyl) 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990724
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673815
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 32932060
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
[2-(2-methoxyethylamino)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7519039
(2-fluorophenyl)methyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990718
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7519009
2-(4-methylphenoxy)ethyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7519097
2-(4-methoxyphenoxy)ethyl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990928
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7518959
3-oxobutan-2-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 46819421

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (CID 32932722) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is CCn1c(=O)c(C)nc2cc(C(=O)OCC(=O)c3ccc(SC)cc3)ccc21.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The InChIKey is KWFTZQSZODZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-4-23-18-10-7-15(11-17(18)22-13(2)20(23)25)21(26)27-12-19(24)14-5-8-16(28-3)9-6-14/h5-11H,4,12H2,1-3H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is sourced from PubChem (CID 32932722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).