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

C21H23N3O2S — CID 23998395

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

2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 23998395) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
• PubChem CID: 23998395
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
• SMILES: COc1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CC(C)CC2
• InChI: InChI=1S/C21H23N3O2S/c1-13-8-9-17-15(10-13)11-16(12-22)21(24-17)27-14(2)20(25)23-18-6-4-5-7-19(18)26-3/h4-7,11,13-14H,8-10H2,1-3H3,(H,23,25)
• InChIKey: BCLFYWMQTJZBFJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 23998395) is 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide.

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

The canonical SMILES for 2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)C(C)Sc1nc2c(cc1C#N)CC(C)CC2.

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

The InChIKey is BCLFYWMQTJZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-13-8-9-17-15(10-13)11-16(12-22)21(24-17)27-14(2)20(25)23-18-6-4-5-7-19(18)26-3/h4-7,11,13-14H,8-10H2,1-3H3,(H,23,25).

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

2-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 381.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)propanamide is sourced from PubChem (CID 23998395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).