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

C26H24ClN5O3S — CID 23833063

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

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide (PubChem CID 23833063) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
• PubChem CID: 23833063
• Molecular Formula: C26H24ClN5O3S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.13
• IUPAC Name: 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc(SCCC(=O)Nc3cc(Cl)c(OC)cc3OC)c2C#N)cc1
• InChI: InChI=1S/C26H24ClN5O3S/c1-4-15-5-7-16(8-6-15)24-17(13-28)25(30)32-26(18(24)14-29)36-10-9-23(33)31-20-11-19(27)21(34-2)12-22(20)35-3/h5-8,11-12H,4,9-10H2,1-3H3,(H2,30,32)(H,31,33)
• InChIKey: SBSMDVWQIKGTHX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 134.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide (CID 23833063) is 3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide.

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

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

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

The InChIKey is SBSMDVWQIKGTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c1-4-15-5-7-16(8-6-15)24-17(13-28)25(30)32-26(18(24)14-29)36-10-9-23(33)31-20-11-19(27)21(34-2)12-22(20)35-3/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-(5-chloro-2,4-dimethoxyphenyl)propanamide?

3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)propanamide has a molecular weight of 522.03 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-chloro-2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 23833063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).