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

C23H27N3OS — CID 78831031

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

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 78831031) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
• PubChem CID: 78831031
• Molecular Formula: C23H27N3OS
• Molecular Weight: 393.56 g/mol
• Exact Mass: 393.19
• IUPAC Name: 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
• SMILES: Cc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2
• InChI: InChI=1S/C23H27N3OS/c1-14(2)19-10-7-8-15(3)21(19)26-22(27)16(4)28-23-18(13-24)12-17-9-5-6-11-20(17)25-23/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,26,27)
• InChIKey: KHFDZFCYANMLDZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 78831031) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

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

The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2.

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

The InChIKey is KHFDZFCYANMLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-14(2)19-10-7-8-15(3)21(19)26-22(27)16(4)28-23-18(13-24)12-17-9-5-6-11-20(17)25-23/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,26,27).

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

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 393.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 78831031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).