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

C24H25N3O8S — CID 4027660

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

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 4027660) has the molecular formula C24H25N3O8S and a molecular weight of 515.54 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
• PubChem CID: 4027660
• Molecular Formula: C24H25N3O8S
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.14
• IUPAC Name: [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C24H25N3O8S/c1-33-20-8-6-17(14-21(20)36(31,32)26-10-12-34-13-11-26)7-9-24(30)35-16-23(29)27-15-22(28)25-18-4-2-3-5-19(18)27/h2-9,14H,10-13,15-16H2,1H3,(H,25,28)
• InChIKey: WQOYOYOJBGWOKD-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?

The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 4027660) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?

The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1S(=O)(=O)N1CCOCC1.

What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?

The InChIKey is WQOYOYOJBGWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8S/c1-33-20-8-6-17(14-21(20)36(31,32)26-10-12-34-13-11-26)7-9-24(30)35-16-23(29)27-15-22(28)25-18-4-2-3-5-19(18)27/h2-9,14H,10-13,15-16H2,1H3,(H,25,28).

What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate?

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 515.54 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 4027660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).