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

C26H24ClN3OS — CID 23886611

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

N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (PubChem CID 23886611) has the molecular formula C26H24ClN3OS and a molecular weight of 462.02 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
• PubChem CID: 23886611
• Molecular Formula: C26H24ClN3OS
• Molecular Weight: 462.02 g/mol
• Exact Mass: 461.13
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)C(C)Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2
• InChI: InChI=1S/C26H24ClN3OS/c1-16-8-10-22(27)14-24(16)29-25(31)17(2)32-26-21(15-28)13-20-12-19(9-11-23(20)30-26)18-6-4-3-5-7-18/h3-8,10,13-14,17,19H,9,11-12H2,1-2H3,(H,29,31)
• InChIKey: DQTTWUNYEIXSHZ-UHFFFAOYSA-N
• XLogP: 6.31
• 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	462.02
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide (CID 23886611) is N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2.

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

The InChIKey is DQTTWUNYEIXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3OS/c1-16-8-10-22(27)14-24(16)29-25(31)17(2)32-26-21(15-28)13-20-12-19(9-11-23(20)30-26)18-6-4-3-5-7-18/h3-8,10,13-14,17,19H,9,11-12H2,1-2H3,(H,29,31).

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

N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide has a molecular weight of 462.02 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23886611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).