1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea

C21H16ClFN4O6S3 — CID 20799575

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea (PubChem CID 20799575) has the molecular formula C21H16ClFN4O6S3 and a molecular weight of 571.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea
• PubChem CID: 20799575
• Molecular Formula: C21H16ClFN4O6S3
• Molecular Weight: 571.03 g/mol
• Exact Mass: 569.99
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea
• SMILES: COOSc1ccc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1
• InChI: InChI=1S/C21H16ClFN4O6S3/c1-11-24-16-5-4-13(35-33-32-2)10-14(16)20(28)27(11)17-6-3-12(9-15(17)23)25-21(29)26-36(30,31)19-8-7-18(22)34-19/h3-10H,1-2H3,(H2,25,26,29)
• InChIKey: RUGHMECXXBQSJY-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea (CID 20799575) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea is COOSc1ccc2nc(C)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea?

The InChIKey is RUGHMECXXBQSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O6S3/c1-11-24-16-5-4-13(35-33-32-2)10-14(16)20(28)27(11)17-6-3-12(9-15(17)23)25-21(29)26-36(30,31)19-8-7-18(22)34-19/h3-10H,1-2H3,(H2,25,26,29).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea has a molecular weight of 571.03 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(2-methyl-6-methylperoxysulfanyl-4-oxoquinazolin-3-yl)phenyl]urea is sourced from PubChem (CID 20799575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).