[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate

C19H17N3O3S — CID 8953636

IUPAC[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nccnc2c1)NCCSc1ccccc1
InChIInChI=1S/C19H17N3O3S/c23-18(22-10-11-26-15-4-2-1-3-5-15)13-25-19(24)14-6-7-16-17(12-14)21-9-8-20-16/h1-9,12H,10-11,13H2,(H,22,23)
InChIKeyZTRGCILBDPDTCA-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.70
Rot. Bonds7

About [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate (PubChem CID 8953636) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
PubChem CID8953636
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2nccnc2c1)NCCSc1ccccc1
InChIInChI=1S/C19H17N3O3S/c23-18(22-10-11-26-15-4-2-1-3-5-15)13-25-19(24)14-6-7-16-17(12-14)21-9-8-20-16/h1-9,12H,10-11,13H2,(H,22,23)
InChIKeyZTRGCILBDPDTCA-UHFFFAOYSA-N
XLogP2.70
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-benzamido-2-oxoethyl) quinoxaline-6-carboxylate
CID 7676886
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7604850
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-bromopyridine-3-carboxylate
CID 8871549
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 8538167
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8953019
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] quinoxaline-6-carboxylate
CID 7677365
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676763
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992
[2-(2,6-dichloroanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677317
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 8953509
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 8860404

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate (CID 8953636) is [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate is O=C(COC(=O)c1ccc2nccnc2c1)NCCSc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate?
The InChIKey is ZTRGCILBDPDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-18(22-10-11-26-15-4-2-1-3-5-15)13-25-19(24)14-6-7-16-17(12-14)21-9-8-20-16/h1-9,12H,10-11,13H2,(H,22,23).
What are the key properties of [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate?
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylethylamino)ethyl] quinoxaline-6-carboxylate is sourced from PubChem (CID 8953636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).