2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide

C25H21FN4O4S — CID 3137270

About 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide

2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 3137270) has the molecular formula C25H21FN4O4S and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
• PubChem CID: 3137270
• Molecular Formula: C25H21FN4O4S
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.13
• IUPAC Name: 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide
• SMILES: CCc1cccc2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nc(-c3ccc(F)cc3)nc12
• InChI: InChI=1S/C25H21FN4O4S/c1-3-15-5-4-6-19-23(15)28-24(16-7-9-17(26)10-8-16)29-25(19)35-14-22(31)27-20-12-11-18(30(32)33)13-21(20)34-2/h4-13H,3,14H2,1-2H3,(H,27,31)
• InChIKey: CNZQOQBTMGHIPI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 107.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

The IUPAC name of 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide (CID 3137270) is 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide is CCc1cccc2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)nc(-c3ccc(F)cc3)nc12.

What is the InChIKey of 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

The InChIKey is CNZQOQBTMGHIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O4S/c1-3-15-5-4-6-19-23(15)28-24(16-7-9-17(26)10-8-16)29-25(19)35-14-22(31)27-20-12-11-18(30(32)33)13-21(20)34-2/h4-13H,3,14H2,1-2H3,(H,27,31).

What are the key properties of 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide?

2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 492.53 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-ethyl-2-(4-fluorophenyl)quinazolin-4-yl]sulfanyl-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 3137270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).