[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate

C19H17ClN2O4S — CID 3884477

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESO=C1CN(C(=O)COC(=O)CCSc2ccccc2Cl)c2ccccc2N1
InChIInChI=1S/C19H17ClN2O4S/c20-13-5-1-4-8-16(13)27-10-9-19(25)26-12-18(24)22-11-17(23)21-14-6-2-3-7-15(14)22/h1-8H,9-12H2,(H,21,23)
InChIKeyGCAJMLMIHRWXGA-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.35
Rot. Bonds6

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 3884477) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID3884477
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESO=C1CN(C(=O)COC(=O)CCSc2ccccc2Cl)c2ccccc2N1
InChIInChI=1S/C19H17ClN2O4S/c20-13-5-1-4-8-16(13)27-10-9-19(25)26-12-18(24)22-11-17(23)21-14-6-2-3-7-15(14)22/h1-8H,9-12H2,(H,21,23)
InChIKeyGCAJMLMIHRWXGA-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 3884477) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate is O=C1CN(C(=O)COC(=O)CCSc2ccccc2Cl)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is GCAJMLMIHRWXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c20-13-5-1-4-8-16(13)27-10-9-19(25)26-12-18(24)22-11-17(23)21-14-6-2-3-7-15(14)22/h1-8H,9-12H2,(H,21,23).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 404.88 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 3884477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).