2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide

C35H31N3OS — CID 3165561

About 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide

2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide (PubChem CID 3165561) has the molecular formula C35H31N3OS and a molecular weight of 541.72 g/mol. Its IUPAC name is 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide
• PubChem CID: 3165561
• Molecular Formula: C35H31N3OS
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.22
• IUPAC Name: 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide
• SMILES: Cc1ccc2ccccc2c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)c1C#N
• InChI: InChI=1S/C35H31N3OS/c1-23-14-15-24-10-8-9-13-28(24)33(23)38-32(39)22-40-34-30(21-36)29(20-31(37-34)26-11-6-5-7-12-26)25-16-18-27(19-17-25)35(2,3)4/h5-20H,22H2,1-4H3,(H,38,39)
• InChIKey: CTXNVCGLGAXJRQ-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide?

The IUPAC name of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide (CID 3165561) is 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide.

What is the SMILES notation for 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide?

The canonical SMILES for 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide is Cc1ccc2ccccc2c1NC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(C(C)(C)C)cc2)c1C#N.

What is the InChIKey of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide?

The InChIKey is CTXNVCGLGAXJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3OS/c1-23-14-15-24-10-8-9-13-28(24)33(23)38-32(39)22-40-34-30(21-36)29(20-31(37-34)26-11-6-5-7-12-26)25-16-18-27(19-17-25)35(2,3)4/h5-20H,22H2,1-4H3,(H,38,39).

What are the key properties of 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide?

2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide has a molecular weight of 541.72 g/mol, XLogP of 8.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-tert-butylphenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-(2-methylnaphthalen-1-yl)acetamide is sourced from PubChem (CID 3165561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).