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

C26H24ClN5O2S — CID 23889273

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

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide (PubChem CID 23889273) has the molecular formula C26H24ClN5O2S and a molecular weight of 506.03 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
• PubChem CID: 23889273
• Molecular Formula: C26H24ClN5O2S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.13
• IUPAC Name: 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3cc(C)c(Cl)cc3OC)c2C#N)cc1
• InChI: InChI=1S/C26H24ClN5O2S/c1-4-16-5-7-17(8-6-16)24-18(13-28)25(30)32-26(19(24)14-29)35-10-9-23(33)31-21-11-15(2)20(27)12-22(21)34-3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,30,32)(H,31,33)
• InChIKey: CVNNLYVUTGVSDZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 124.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide (CID 23889273) is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide.

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

The canonical SMILES for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide is CCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3cc(C)c(Cl)cc3OC)c2C#N)cc1.

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

The InChIKey is CVNNLYVUTGVSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2S/c1-4-16-5-7-17(8-6-16)24-18(13-28)25(30)32-26(19(24)14-29)35-10-9-23(33)31-21-11-15(2)20(27)12-22(21)34-3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,30,32)(H,31,33).

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

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide has a molecular weight of 506.03 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 23889273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).