3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide

C25H21Cl2N5OS — CID 23917237

About 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide

3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide (PubChem CID 23917237) has the molecular formula C25H21Cl2N5OS and a molecular weight of 510.45 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
• PubChem CID: 23917237
• Molecular Formula: C25H21Cl2N5OS
• Molecular Weight: 510.45 g/mol
• Exact Mass: 509.08
• IUPAC Name: 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide
• SMILES: CC(C)c1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3ccc(Cl)cc3Cl)c2C#N)cc1
• InChI: InChI=1S/C25H21Cl2N5OS/c1-14(2)15-3-5-16(6-4-15)23-18(12-28)24(30)32-25(19(23)13-29)34-10-9-22(33)31-21-8-7-17(26)11-20(21)27/h3-8,11,14H,9-10H2,1-2H3,(H2,30,32)(H,31,33)
• InChIKey: SMYLIVHFPLLKDF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 115.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	6.63
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-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide?

The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide (CID 23917237) is 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide.

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

The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide is CC(C)c1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3ccc(Cl)cc3Cl)c2C#N)cc1.

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

The InChIKey is SMYLIVHFPLLKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5OS/c1-14(2)15-3-5-16(6-4-15)23-18(12-28)24(30)32-25(19(23)13-29)34-10-9-22(33)31-21-8-7-17(26)11-20(21)27/h3-8,11,14H,9-10H2,1-2H3,(H2,30,32)(H,31,33).

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

3-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 510.45 g/mol, XLogP of 6.63, 7 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-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 23917237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).