2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide

C21H12Br2N6O3S — CID 4182785

About 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide (PubChem CID 4182785) has the molecular formula C21H12Br2N6O3S and a molecular weight of 588.24 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
• PubChem CID: 4182785
• Molecular Formula: C21H12Br2N6O3S
• Molecular Weight: 588.24 g/mol
• Exact Mass: 585.91
• IUPAC Name: 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
• SMILES: N#Cc1c(N)nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c(C#N)c1-c1ccccc1
• InChI: InChI=1S/C21H12Br2N6O3S/c22-15-6-12(29(31)32)7-16(23)19(15)27-17(30)10-33-21-14(9-25)18(11-4-2-1-3-5-11)13(8-24)20(26)28-21/h1-7H,10H2,(H2,26,28)(H,27,30)
• InChIKey: CRFRNQYLVOPQPW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 158.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.24
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
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-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?

The IUPAC name of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide (CID 4182785) is 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide is N#Cc1c(N)nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)c(C#N)c1-c1ccccc1.

What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?

The InChIKey is CRFRNQYLVOPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2N6O3S/c22-15-6-12(29(31)32)7-16(23)19(15)27-17(30)10-33-21-14(9-25)18(11-4-2-1-3-5-11)13(8-24)20(26)28-21/h1-7H,10H2,(H2,26,28)(H,27,30).

What are the key properties of 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide?

2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide has a molecular weight of 588.24 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide is sourced from PubChem (CID 4182785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).