2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide

C23H21N5OS2 — CID 3426939

About 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide

2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (PubChem CID 3426939) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
• PubChem CID: 3426939
• Molecular Formula: C23H21N5OS2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.12
• IUPAC Name: 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
• SMILES: CCC(C)c1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1
• InChI: InChI=1S/C23H21N5OS2/c1-3-14(2)15-6-8-16(9-7-15)27-20(29)13-31-23-18(12-25)21(19-5-4-10-30-19)17(11-24)22(26)28-23/h4-10,14H,3,13H2,1-2H3,(H2,26,28)(H,27,29)
• InChIKey: CFGCPZUVSMONEC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 115.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide (CID 3426939) is 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is CCC(C)c1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1.

What is the InChIKey of 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?

The InChIKey is CFGCPZUVSMONEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-3-14(2)15-6-8-16(9-7-15)27-20(29)13-31-23-18(12-25)21(19-5-4-10-30-19)17(11-24)22(26)28-23/h4-10,14H,3,13H2,1-2H3,(H2,26,28)(H,27,29).

What are the key properties of 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide?

2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide has a molecular weight of 447.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(4-butan-2-ylphenyl)acetamide is sourced from PubChem (CID 3426939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).