2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide

C26H24IN3OS — CID 23743182

About 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide (PubChem CID 23743182) has the molecular formula C26H24IN3OS and a molecular weight of 553.47 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
• PubChem CID: 23743182
• Molecular Formula: C26H24IN3OS
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.07
• IUPAC Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(I)cc1
• InChI: InChI=1S/C26H24IN3OS/c1-2-24(25(31)29-22-11-9-21(27)10-12-22)32-26-20(16-28)15-19-14-18(8-13-23(19)30-26)17-6-4-3-5-7-17/h3-7,9-12,15,18,24H,2,8,13-14H2,1H3,(H,29,31)
• InChIKey: UIPBCVAJPXVVCE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?

The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide (CID 23743182) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide.

What is the SMILES notation for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?

The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide is CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(I)cc1.

What is the InChIKey of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?

The InChIKey is UIPBCVAJPXVVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN3OS/c1-2-24(25(31)29-22-11-9-21(27)10-12-22)32-26-20(16-28)15-19-14-18(8-13-23(19)30-26)17-6-4-3-5-7-17/h3-7,9-12,15,18,24H,2,8,13-14H2,1H3,(H,29,31).

What are the key properties of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide has a molecular weight of 553.47 g/mol, XLogP of 6.34, 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-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide is sourced from PubChem (CID 23743182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).