2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C23H16N8O4S2 — CID 25048887

About 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 25048887) has the molecular formula C23H16N8O4S2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 25048887
• Molecular Formula: C23H16N8O4S2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.07
• IUPAC Name: 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
• SMILES: N#Cc1c(N)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C#N)c1-c1ccco1
• InChI: InChI=1S/C23H16N8O4S2/c24-11-16-20(18-3-1-10-35-18)17(12-25)22(30-21(16)26)36-13-19(32)29-14-4-6-15(7-5-14)37(33,34)31-23-27-8-2-9-28-23/h1-10H,13H2,(H2,26,30)(H,29,32)(H,27,28,31)
• InChIKey: MRCVXXCTMFXBPW-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 200.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 25048887) is 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is N#Cc1c(N)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C#N)c1-c1ccco1.

What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

The InChIKey is MRCVXXCTMFXBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8O4S2/c24-11-16-20(18-3-1-10-35-18)17(12-25)22(30-21(16)26)36-13-19(32)29-14-4-6-15(7-5-14)37(33,34)31-23-27-8-2-9-28-23/h1-10H,13H2,(H2,26,30)(H,29,32)(H,27,28,31).

What are the key properties of 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?

2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 532.57 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-3,5-dicyano-4-(furan-2-yl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 25048887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).