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

C23H27N3OS — CID 23830300

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

2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide (PubChem CID 23830300) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
• PubChem CID: 23830300
• Molecular Formula: C23H27N3OS
• Molecular Weight: 393.56 g/mol
• Exact Mass: 393.19
• IUPAC Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CC(C)CC2)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C23H27N3OS/c1-5-20(22(27)26-21-15(3)7-6-8-16(21)4)28-23-18(13-24)12-17-11-14(2)9-10-19(17)25-23/h6-8,12,14,20H,5,9-11H2,1-4H3,(H,26,27)
• InChIKey: VRQMPFBSPUSMSL-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide (CID 23830300) is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide.

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

The canonical SMILES for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide is CCC(Sc1nc2c(cc1C#N)CC(C)CC2)C(=O)Nc1c(C)cccc1C.

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

The InChIKey is VRQMPFBSPUSMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-5-20(22(27)26-21-15(3)7-6-8-16(21)4)28-23-18(13-24)12-17-11-14(2)9-10-19(17)25-23/h6-8,12,14,20H,5,9-11H2,1-4H3,(H,26,27).

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

2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 393.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 23830300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).