[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

C20H18N2O4S — CID 3407741

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H18N2O4S/c1-27-15-9-6-14(7-10-15)8-11-20(25)26-13-19(24)22-12-18(23)21-16-4-2-3-5-17(16)22/h2-11H,12-13H2,1H3,(H,21,23)
InChIKeyNPYMKIWMPAACML-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.95
Rot. Bonds5

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 3407741) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID3407741
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C20H18N2O4S/c1-27-15-9-6-14(7-10-15)8-11-20(25)26-13-19(24)22-12-18(23)21-16-4-2-3-5-17(16)22/h2-11H,12-13H2,1H3,(H,21,23)
InChIKeyNPYMKIWMPAACML-UHFFFAOYSA-N
XLogP2.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4035522
4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 2547943
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355456
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4027660
trans-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776857
4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 52561683
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-fluorobenzoate
CID 2431024
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylbenzoate
CID 2506258
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5014477
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7758909
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634946
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191513

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (CID 3407741) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(C=CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is NPYMKIWMPAACML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-27-15-9-6-14(7-10-15)8-11-20(25)26-13-19(24)22-12-18(23)21-16-4-2-3-5-17(16)22/h2-11H,12-13H2,1H3,(H,21,23).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 382.44 g/mol, XLogP of 2.95, 5 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-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 3407741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).