N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide

C31H26N4O4S — CID 23823008

About N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide

N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 23823008) has the molecular formula C31H26N4O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
• PubChem CID: 23823008
• Molecular Formula: C31H26N4O4S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
• SMILES: O=C(NCc1ccccc1)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1
• InChI: InChI=1S/C31H26N4O4S/c36-29(32-20-23-10-5-2-6-11-23)25-14-15-27-28(19-25)33-31(40-21-24-12-7-13-26(18-24)35(38)39)34(30(27)37)17-16-22-8-3-1-4-9-22/h1-15,18-19H,16-17,20-21H2,(H,32,36)
• InChIKey: XXMDSVQTRWCYAP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.77
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 N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?

The IUPAC name of N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide (CID 23823008) is N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide.

What is the SMILES notation for N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?

The canonical SMILES for N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide is O=C(NCc1ccccc1)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1.

What is the InChIKey of N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?

The InChIKey is XXMDSVQTRWCYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S/c36-29(32-20-23-10-5-2-6-11-23)25-14-15-27-28(19-25)33-31(40-21-24-12-7-13-26(18-24)35(38)39)34(30(27)37)17-16-22-8-3-1-4-9-22/h1-15,18-19H,16-17,20-21H2,(H,32,36).

What are the key properties of N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide?

N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 23823008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).