2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C24H24ClN3O2S — CID 16500215

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

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 16500215) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• PubChem CID: 16500215
• Molecular Formula: C24H24ClN3O2S
• Molecular Weight: 454.00 g/mol
• Exact Mass: 453.13
• IUPAC Name: 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
• SMILES: O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCCC1=CCCCC1
• InChI: InChI=1S/C24H24ClN3O2S/c25-18-9-6-10-19(15-18)28-23(30)20-11-4-5-12-21(20)27-24(28)31-16-22(29)26-14-13-17-7-2-1-3-8-17/h4-7,9-12,15H,1-3,8,13-14,16H2,(H,26,29)
• InChIKey: UWJQIHGINYPZBU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.00
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?

The IUPAC name of 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 16500215) is 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NCCC1=CCCCC1.

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

The InChIKey is UWJQIHGINYPZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c25-18-9-6-10-19(15-18)28-23(30)20-11-4-5-12-21(20)27-24(28)31-16-22(29)26-14-13-17-7-2-1-3-8-17/h4-7,9-12,15H,1-3,8,13-14,16H2,(H,26,29).

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

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 454.00 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 16500215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).