2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C53H38N6O3S2 — CID 123804859

About 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 123804859) has the molecular formula C53H38N6O3S2 and a molecular weight of 871.06 g/mol. Its IUPAC name is 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 123804859
• Molecular Formula: C53H38N6O3S2
• Molecular Weight: 871.06 g/mol
• Exact Mass: 870.24
• IUPAC Name: 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(-c3ccc(-c4cccc(NC(=O)CSc5nc(-c6ccccc6)cc(-c6ccccc6)c5C#N)c4)cc3)cc(-c3ccccc3)c2C#N)cc1
• InChI: InChI=1S/C53H38N6O3S2/c1-62-43-26-24-41(25-27-43)56-50(60)33-63-53-47(32-55)45(37-14-7-3-8-15-37)30-49(59-53)39-22-20-35(21-23-39)40-18-11-19-42(28-40)57-51(61)34-64-52-46(31-54)44(36-12-5-2-6-13-36)29-48(58-52)38-16-9-4-10-17-38/h2-30H,33-34H2,1H3,(H,56,60)(H,57,61)
• InChIKey: HEUSHGFPCDIFDS-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 140.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.06
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 123804859) is 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccc(-c4cccc(NC(=O)CSc5nc(-c6ccccc6)cc(-c6ccccc6)c5C#N)c4)cc3)cc(-c3ccccc3)c2C#N)cc1.

What is the InChIKey of 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is HEUSHGFPCDIFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N6O3S2/c1-62-43-26-24-41(25-27-43)56-50(60)33-63-53-47(32-55)45(37-14-7-3-8-15-37)30-49(59-53)39-22-20-35(21-23-39)40-18-11-19-42(28-40)57-51(61)34-64-52-46(31-54)44(36-12-5-2-6-13-36)29-48(58-52)38-16-9-4-10-17-38/h2-30H,33-34H2,1H3,(H,56,60)(H,57,61).

What are the key properties of 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 871.06 g/mol, XLogP of 12.03, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 123804859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).