2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide

C24H16ClN5O4S — CID 3470076

About 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide (PubChem CID 3470076) has the molecular formula C24H16ClN5O4S and a molecular weight of 505.94 g/mol. Its IUPAC name is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
• PubChem CID: 3470076
• Molecular Formula: C24H16ClN5O4S
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.06
• IUPAC Name: 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
• SMILES: Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O
• InChI: InChI=1S/C24H16ClN5O4S/c1-14-18(25)6-4-8-21(14)29-23(32)17-5-2-3-7-20(17)28-24(29)35-13-22(31)27-19-10-9-16(30(33)34)11-15(19)12-26/h2-11H,13H2,1H3,(H,27,31)
• InChIKey: SFQOJESQKTXLJC-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 130.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	4.86
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-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide?

The IUPAC name of 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide (CID 3470076) is 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide is Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc2c1=O.

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

The InChIKey is SFQOJESQKTXLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O4S/c1-14-18(25)6-4-8-21(14)29-23(32)17-5-2-3-7-20(17)28-24(29)35-13-22(31)27-19-10-9-16(30(33)34)11-15(19)12-26/h2-11H,13H2,1H3,(H,27,31).

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

2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide has a molecular weight of 505.94 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide is sourced from PubChem (CID 3470076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).