2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C25H31N3OS — CID 23803955

About 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 23803955) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 23803955
• Molecular Formula: C25H31N3OS
• Molecular Weight: 421.61 g/mol
• Exact Mass: 421.22
• IUPAC Name: 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCC(C)(C)C1CCc2nc(SCC(=O)Nc3cccc(C)c3C)c(C#N)cc2C1
• InChI: InChI=1S/C25H31N3OS/c1-6-25(4,5)20-10-11-22-18(13-20)12-19(14-26)24(28-22)30-15-23(29)27-21-9-7-8-16(2)17(21)3/h7-9,12,20H,6,10-11,13,15H2,1-5H3,(H,27,29)
• InChIKey: JOVIOAKJWCZGGC-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.61
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 23803955) is 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is CCC(C)(C)C1CCc2nc(SCC(=O)Nc3cccc(C)c3C)c(C#N)cc2C1.

What is the InChIKey of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is JOVIOAKJWCZGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-6-25(4,5)20-10-11-22-18(13-20)12-19(14-26)24(28-22)30-15-23(29)27-21-9-7-8-16(2)17(21)3/h7-9,12,20H,6,10-11,13,15H2,1-5H3,(H,27,29).

What are the key properties of 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 421.61 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 23803955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).