4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

C18H16N2O2S — CID 2547943

IUPAC4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESCSc1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H16N2O2S/c1-23-14-9-6-13(7-10-14)8-11-18(22)20-12-17(21)19-15-4-2-3-5-16(15)20/h2-11H,12H2,1H3,(H,19,21)/b11-8+
InChIKeySJNYCSMYBJBVMW-DHZHZOJOSA-N
MW324.41 g/mol
LogP3.41
Rot. Bonds3

About 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2547943) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2547943
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESCSc1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H16N2O2S/c1-23-14-9-6-13(7-10-14)8-11-18(22)20-12-17(21)19-15-4-2-3-5-16(15)20/h2-11H,12H2,1H3,(H,19,21)/b11-8+
InChIKeySJNYCSMYBJBVMW-DHZHZOJOSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylsulfanylphenyl)prop-2-enoate
CID 3407741
4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 52561683
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 51166272
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4035522
4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 2579481
4-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 26860691
4-(3-methylsulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16863988
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355456
4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 17456605
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
4-[2-(4-methylphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 16864023
(E)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-3-phenylprop-2-enamide
CID 55750852

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (CID 2547943) is 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is CSc1ccc(/C=C/C(=O)N2CC(=O)Nc3ccccc32)cc1.
What is the InChIKey of 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is SJNYCSMYBJBVMW-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-23-14-9-6-13(7-10-14)8-11-18(22)20-12-17(21)19-15-4-2-3-5-16(15)20/h2-11H,12H2,1H3,(H,19,21)/b11-8+.
What are the key properties of 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 324.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2547943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).