2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide

C30H27N7O3S2 — CID 25045421

About 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 25045421) has the molecular formula C30H27N7O3S2 and a molecular weight of 597.73 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
• PubChem CID: 25045421
• Molecular Formula: C30H27N7O3S2
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.16
• IUPAC Name: 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2C#N)cc1
• InChI: InChI=1S/C30H27N7O3S2/c1-3-19-8-10-20(11-9-19)27-23(17-31)28(33)36-30(24(27)18-32)41-25(4-2)29(38)35-21-12-14-22(15-13-21)42(39,40)37-26-7-5-6-16-34-26/h5-16,25H,3-4H2,1-2H3,(H2,33,36)(H,34,37)(H,35,38)
• InChIKey: VKOSKJJEVXQFNF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 174.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide (CID 25045421) is 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide.

What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide is CCc1ccc(-c2c(C#N)c(N)nc(SC(CC)C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2C#N)cc1.

What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

The InChIKey is VKOSKJJEVXQFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3S2/c1-3-19-8-10-20(11-9-19)27-23(17-31)28(33)36-30(24(27)18-32)41-25(4-2)29(38)35-21-12-14-22(15-13-21)42(39,40)37-26-7-5-6-16-34-26/h5-16,25H,3-4H2,1-2H3,(H2,33,36)(H,34,37)(H,35,38).

What are the key properties of 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide?

2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 597.73 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 25045421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).