3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

C25H16F2N2O4S — CID 3505300

About 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 3505300) has the molecular formula C25H16F2N2O4S and a molecular weight of 478.48 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
• PubChem CID: 3505300
• Molecular Formula: C25H16F2N2O4S
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.08
• IUPAC Name: 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
• SMILES: COc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)cc(=O)oc2c1
• InChI: InChI=1S/C25H16F2N2O4S/c1-32-16-7-8-17-14(10-23(30)33-22(17)12-16)13-34-25-28-20-5-3-2-4-18(20)24(31)29(25)21-9-6-15(26)11-19(21)27/h2-12H,13H2,1H3
• InChIKey: XUXJVGBDZWPHFO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 74.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?

The IUPAC name of 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (CID 3505300) is 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.

What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?

The canonical SMILES for 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is COc1ccc2c(CSc3nc4ccccc4c(=O)n3-c3ccc(F)cc3F)cc(=O)oc2c1.

What is the InChIKey of 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?

The InChIKey is XUXJVGBDZWPHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O4S/c1-32-16-7-8-17-14(10-23(30)33-22(17)12-16)13-34-25-28-20-5-3-2-4-18(20)24(31)29(25)21-9-6-15(26)11-19(21)27/h2-12H,13H2,1H3.

What are the key properties of 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?

3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 478.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3505300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).