3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide

C23H18ClN5OS — CID 23945166

About 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide

3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide (PubChem CID 23945166) has the molecular formula C23H18ClN5OS and a molecular weight of 447.95 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide
• PubChem CID: 23945166
• Molecular Formula: C23H18ClN5OS
• Molecular Weight: 447.95 g/mol
• Exact Mass: 447.09
• IUPAC Name: 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide
• SMILES: Cc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1
• InChI: InChI=1S/C23H18ClN5OS/c1-14-2-4-15(5-3-14)21-18(12-25)22(27)29-23(19(21)13-26)31-11-10-20(30)28-17-8-6-16(24)7-9-17/h2-9H,10-11H2,1H3,(H2,27,29)(H,28,30)
• InChIKey: USRYSRMUEVVQBU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 115.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.95
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide?

The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide (CID 23945166) is 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide.

What is the SMILES notation for 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide?

The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide is Cc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3ccc(Cl)cc3)c2C#N)cc1.

What is the InChIKey of 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide?

The InChIKey is USRYSRMUEVVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5OS/c1-14-2-4-15(5-3-14)21-18(12-25)22(27)29-23(19(21)13-26)31-11-10-20(30)28-17-8-6-16(24)7-9-17/h2-9H,10-11H2,1H3,(H2,27,29)(H,28,30).

What are the key properties of 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide?

3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide has a molecular weight of 447.95 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 23945166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).