2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C24H18ClFN4O5S — CID 4684914

About 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 4684914) has the molecular formula C24H18ClFN4O5S and a molecular weight of 528.95 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
• PubChem CID: 4684914
• Molecular Formula: C24H18ClFN4O5S
• Molecular Weight: 528.95 g/mol
• Exact Mass: 528.07
• IUPAC Name: 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
• SMILES: COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)c(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H18ClFN4O5S/c1-13-9-20(30(33)34)21(35-2)11-19(13)27-22(31)12-36-24-28-18-6-4-3-5-15(18)23(32)29(24)14-7-8-17(26)16(25)10-14/h3-11H,12H2,1-2H3,(H,27,31)
• InChIKey: JSDDVDBYFZOAFY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.95
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?

The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 4684914) is 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)c(Cl)c2)c(C)cc1[N+](=O)[O-].

What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?

The InChIKey is JSDDVDBYFZOAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O5S/c1-13-9-20(30(33)34)21(35-2)11-19(13)27-22(31)12-36-24-28-18-6-4-3-5-15(18)23(32)29(24)14-7-8-17(26)16(25)10-14/h3-11H,12H2,1-2H3,(H,27,31).

What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?

2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 528.95 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 4684914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).