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

C25H21Cl2N3OS — CID 23830462

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

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide (PubChem CID 23830462) has the molecular formula C25H21Cl2N3OS and a molecular weight of 482.44 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
• PubChem CID: 23830462
• Molecular Formula: C25H21Cl2N3OS
• Molecular Weight: 482.44 g/mol
• Exact Mass: 481.08
• IUPAC Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
• SMILES: CC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H21Cl2N3OS/c1-15(24(31)29-20-8-9-21(26)22(27)13-20)32-25-19(14-28)12-18-11-17(7-10-23(18)30-25)16-5-3-2-4-6-16/h2-6,8-9,12-13,15,17H,7,10-11H2,1H3,(H,29,31)
• InChIKey: FPKBBCDIRDLQLP-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.44
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide (CID 23830462) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide.

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

The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide is CC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is FPKBBCDIRDLQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3OS/c1-15(24(31)29-20-8-9-21(26)22(27)13-20)32-25-19(14-28)12-18-11-17(7-10-23(18)30-25)16-5-3-2-4-6-16/h2-6,8-9,12-13,15,17H,7,10-11H2,1H3,(H,29,31).

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

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide has a molecular weight of 482.44 g/mol, XLogP of 6.65, 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-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 23830462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).