2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide

C24H19ClN4O5S — CID 4552570

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide (PubChem CID 4552570) has the molecular formula C24H19ClN4O5S and a molecular weight of 510.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
• PubChem CID: 4552570
• Molecular Formula: C24H19ClN4O5S
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.08
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19ClN4O5S/c1-2-34-17-11-12-20(21(13-17)29(32)33)26-22(30)14-35-24-27-19-6-4-3-5-18(19)23(31)28(24)16-9-7-15(25)8-10-16/h3-13H,2,14H2,1H3,(H,26,30)
• InChIKey: HDWKEAXURAECHT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	5.08
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-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide (CID 4552570) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide?

The InChIKey is HDWKEAXURAECHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5S/c1-2-34-17-11-12-20(21(13-17)29(32)33)26-22(30)14-35-24-27-19-6-4-3-5-18(19)23(31)28(24)16-9-7-15(25)8-10-16/h3-13H,2,14H2,1H3,(H,26,30).

What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide?

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide has a molecular weight of 510.96 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 4552570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).