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

C25H23ClN4OS — CID 23829595

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

N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide (PubChem CID 23829595) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
• PubChem CID: 23829595
• Molecular Formula: C25H23ClN4OS
• Molecular Weight: 463.01 g/mol
• Exact Mass: 462.13
• IUPAC Name: N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C25H23ClN4OS/c1-2-22(24(31)30-23-11-9-20(26)15-28-23)32-25-19(14-27)13-18-12-17(8-10-21(18)29-25)16-6-4-3-5-7-16/h3-7,9,11,13,15,17,22H,2,8,10,12H2,1H3,(H,28,30,31)
• InChIKey: STTUDCNDPCCYPP-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.01
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide (CID 23829595) is N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide.

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

The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide is CCC(Sc1nc2c(cc1C#N)CC(c1ccccc1)CC2)C(=O)Nc1ccc(Cl)cn1.

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

The InChIKey is STTUDCNDPCCYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-2-22(24(31)30-23-11-9-20(26)15-28-23)32-25-19(14-27)13-18-12-17(8-10-21(18)29-25)16-6-4-3-5-7-16/h3-7,9,11,13,15,17,22H,2,8,10,12H2,1H3,(H,28,30,31).

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

N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide has a molecular weight of 463.01 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-pyridinyl)-2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 23829595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).