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

C27H27N3O3S — CID 23801718

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

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (PubChem CID 23801718) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
• PubChem CID: 23801718
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
• SMILES: COc1ccc(OC)c(NC(=O)C(C)Sc2nc3c(cc2C#N)CC(c2ccccc2)CC3)c1
• InChI: InChI=1S/C27H27N3O3S/c1-17(26(31)29-24-15-22(32-2)10-12-25(24)33-3)34-27-21(16-28)14-20-13-19(9-11-23(20)30-27)18-7-5-4-6-8-18/h4-8,10,12,14-15,17,19H,9,11,13H2,1-3H3,(H,29,31)
• InChIKey: CUZVKBMQCGYNGX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide (CID 23801718) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide.

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

The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide is COc1ccc(OC)c(NC(=O)C(C)Sc2nc3c(cc2C#N)CC(c2ccccc2)CC3)c1.

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

The InChIKey is CUZVKBMQCGYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-17(26(31)29-24-15-22(32-2)10-12-25(24)33-3)34-27-21(16-28)14-20-13-19(9-11-23(20)30-27)18-7-5-4-6-8-18/h4-8,10,12,14-15,17,19H,9,11,13H2,1-3H3,(H,29,31).

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

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide has a molecular weight of 473.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 23801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).