2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C28H21ClN4O4S — CID 3131982

About 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 3131982) has the molecular formula C28H21ClN4O4S and a molecular weight of 545.02 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 3131982
• Molecular Formula: C28H21ClN4O4S
• Molecular Weight: 545.02 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)cc1
• InChI: InChI=1S/C28H21ClN4O4S/c1-17-3-10-21(33(35)36)13-25(17)31-27(34)16-38-28-24(15-30)23(18-4-8-20(29)9-5-18)14-26(32-28)19-6-11-22(37-2)12-7-19/h3-14H,16H2,1-2H3,(H,31,34)
• InChIKey: CHPNOGCDIYUSEA-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.02
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 3131982) is 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The InChIKey is CHPNOGCDIYUSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O4S/c1-17-3-10-21(33(35)36)13-25(17)31-27(34)16-38-28-24(15-30)23(18-4-8-20(29)9-5-18)14-26(32-28)19-6-11-22(37-2)12-7-19/h3-14H,16H2,1-2H3,(H,31,34).

What are the key properties of 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 545.02 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 3131982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).