[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate

C18H15N3O3S — CID 30031478

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cnc3ccccc3n2)c1
InChIInChI=1S/C18H15N3O3S/c1-25-13-6-4-5-12(9-13)20-17(22)11-24-18(23)16-10-19-14-7-2-3-8-15(14)21-16/h2-10H,11H2,1H3,(H,20,22)
InChIKeyLNVHBGPFGOYMBH-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.15
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate (PubChem CID 30031478) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
PubChem CID30031478
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cnc3ccccc3n2)c1
InChIInChI=1S/C18H15N3O3S/c1-25-13-6-4-5-12(9-13)20-17(22)11-24-18(23)16-10-19-14-7-2-3-8-15(14)21-16/h2-10H,11H2,1H3,(H,20,22)
InChIKeyLNVHBGPFGOYMBH-UHFFFAOYSA-N
XLogP3.15
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] quinoxaline-2-carboxylate
CID 30030798
[2-(4-bromo-3-methylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031003
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7489990
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23859831
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2685582
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891258
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] quinoxaline-2-carboxylate
CID 23773548

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate (CID 30031478) is [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate is CSc1cccc(NC(=O)COC(=O)c2cnc3ccccc3n2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
The InChIKey is LNVHBGPFGOYMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-25-13-6-4-5-12(9-13)20-17(22)11-24-18(23)16-10-19-14-7-2-3-8-15(14)21-16/h2-10H,11H2,1H3,(H,20,22).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate is sourced from PubChem (CID 30031478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).