2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

C25H19F3N4O4S — CID 3654269

About 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3654269) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 3654269
• Molecular Formula: C25H19F3N4O4S
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.11
• IUPAC Name: 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)nc3ccccc3c2=O)c(C)c1
• InChI: InChI=1S/C25H19F3N4O4S/c1-14-7-10-21(15(2)11-14)31-23(34)17-5-3-4-6-19(17)30-24(31)37-13-22(33)29-20-9-8-16(32(35)36)12-18(20)25(26,27)28/h3-12H,13H2,1-2H3,(H,29,33)
• InChIKey: VSIBTOMEHNELCE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	5.66
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-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (CID 3654269) is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)nc3ccccc3c2=O)c(C)c1.

What is the InChIKey of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is VSIBTOMEHNELCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c1-14-7-10-21(15(2)11-14)31-23(34)17-5-3-4-6-19(17)30-24(31)37-13-22(33)29-20-9-8-16(32(35)36)12-18(20)25(26,27)28/h3-12H,13H2,1-2H3,(H,29,33).

What are the key properties of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 528.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3654269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).