5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide

C23H18N4O5S — CID 55799191

IUPAC5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)c1
InChIInChI=1S/C23H18N4O5S/c1-33-16-10-11-19(27(31)32)17(12-16)22(29)24-15-8-6-14(7-9-15)23(30)26-13-21(28)25-18-4-2-3-5-20(18)26/h2-12H,13H2,1H3,(H,24,29)(H,25,28)
InChIKeyJCPHLIBSWFPOKT-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.17
Rot. Bonds5

About 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide

5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide (PubChem CID 55799191) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
PubChem CID55799191
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)c1
InChIInChI=1S/C23H18N4O5S/c1-33-16-10-11-19(27(31)32)17(12-16)22(29)24-15-8-6-14(7-9-15)23(30)26-13-21(28)25-18-4-2-3-5-20(18)26/h2-12H,13H2,1H3,(H,24,29)(H,25,28)
InChIKeyJCPHLIBSWFPOKT-UHFFFAOYSA-N
XLogP4.17
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55798550
4-(3-methylsulfanylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16863988
3-acetamido-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55751098
2,3-dichloro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55751105
3,4-dimethoxy-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55750751
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]acetamide
CID 55750725
4-(2,5-dioxopyrrolidin-1-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55750721
4-chloro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]pyridine-2-carboxamide
CID 55750839
4-(methylsulfonylmethyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55751111
N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenoxypyridine-3-carboxamide
CID 55799126
2-(difluoromethoxy)-3-methoxy-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55798612

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide (CID 55799191) is 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide is CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)c1.
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide?
The InChIKey is JCPHLIBSWFPOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-33-16-10-11-19(27(31)32)17(12-16)22(29)24-15-8-6-14(7-9-15)23(30)26-13-21(28)25-18-4-2-3-5-20(18)26/h2-12H,13H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide?
5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide has a molecular weight of 462.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitro-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 55799191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).