2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

C27H19ClN4O3S — CID 3128767

About 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 3128767) has the molecular formula C27H19ClN4O3S and a molecular weight of 514.99 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
• PubChem CID: 3128767
• Molecular Formula: C27H19ClN4O3S
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.09
• IUPAC Name: 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2Cl)c1C#N
• InChI: InChI=1S/C27H19ClN4O3S/c1-17-13-19(32(34)35)11-12-24(17)30-26(33)16-36-27-22(15-29)21(20-9-5-6-10-23(20)28)14-25(31-27)18-7-3-2-4-8-18/h2-14H,16H2,1H3,(H,30,33)
• InChIKey: CYXAHMUJXBTROL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 3128767) is 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2Cl)c1C#N.

What is the InChIKey of 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?

The InChIKey is CYXAHMUJXBTROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O3S/c1-17-13-19(32(34)35)11-12-24(17)30-26(33)16-36-27-22(15-29)21(20-9-5-6-10-23(20)28)14-25(31-27)18-7-3-2-4-8-18/h2-14H,16H2,1H3,(H,30,33).

What are the key properties of 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?

2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 514.99 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 3128767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).