2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide

C30H27N3OS — CID 23771561

About 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide (PubChem CID 23771561) has the molecular formula C30H27N3OS and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
• PubChem CID: 23771561
• Molecular Formula: C30H27N3OS
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C30H27N3OS/c1-2-28(29(34)32-27-14-8-12-21-11-6-7-13-25(21)27)35-30-24(19-31)18-23-17-22(15-16-26(23)33-30)20-9-4-3-5-10-20/h3-14,18,22,28H,2,15-17H2,1H3,(H,32,34)
• InChIKey: VMGCEAGQPIVQTJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	6.89
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-naphthalen-1-ylbutanamide?

The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide (CID 23771561) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide.

What is the SMILES notation for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide?

The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide is CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide?

The InChIKey is VMGCEAGQPIVQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3OS/c1-2-28(29(34)32-27-14-8-12-21-11-6-7-13-25(21)27)35-30-24(19-31)18-23-17-22(15-16-26(23)33-30)20-9-4-3-5-10-20/h3-14,18,22,28H,2,15-17H2,1H3,(H,32,34).

What are the key properties of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide?

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide has a molecular weight of 477.63 g/mol, XLogP of 6.89, 6 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-naphthalen-1-ylbutanamide is sourced from PubChem (CID 23771561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).