2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

C25H26N4O4S — CID 3432906

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 3432906) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
• PubChem CID: 3432906
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
• SMILES: CC(Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H26N4O4S/c1-17(23(30)26-21-13-7-8-14-22(21)29(32)33)34-25-27-20-12-6-5-11-19(20)24(31)28(25)16-15-18-9-3-2-4-10-18/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,26,30)
• InChIKey: OQSRNDOUJWSVEI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (CID 3432906) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.

What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1)C(=O)Nc1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

The InChIKey is OQSRNDOUJWSVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-17(23(30)26-21-13-7-8-14-22(21)29(32)33)34-25-27-20-12-6-5-11-19(20)24(31)28(25)16-15-18-9-3-2-4-10-18/h5-9,11-14,17H,2-4,10,15-16H2,1H3,(H,26,30).

What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 478.57 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 3432906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).