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

C24H18N8O3S3 — CID 25043425

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

3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 25043425) has the molecular formula C24H18N8O3S3 and a molecular weight of 562.66 g/mol. Its IUPAC name is 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• PubChem CID: 25043425
• Molecular Formula: C24H18N8O3S3
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.07
• IUPAC Name: 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
• SMILES: N#Cc1c(N)nc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C#N)c1-c1cccs1
• InChI: InChI=1S/C24H18N8O3S3/c25-13-17-21(19-3-1-11-36-19)18(14-26)23(31-22(17)27)37-12-8-20(33)30-15-4-6-16(7-5-15)38(34,35)32-24-28-9-2-10-29-24/h1-7,9-11H,8,12H2,(H2,27,31)(H,30,33)(H,28,29,32)
• InChIKey: WVANTNIYJKIVLC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 187.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 25043425) is 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

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

The canonical SMILES for 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is N#Cc1c(N)nc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(C#N)c1-c1cccs1.

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

The InChIKey is WVANTNIYJKIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8O3S3/c25-13-17-21(19-3-1-11-36-19)18(14-26)23(31-22(17)27)37-12-8-20(33)30-15-4-6-16(7-5-15)38(34,35)32-24-28-9-2-10-29-24/h1-7,9-11H,8,12H2,(H2,27,31)(H,30,33)(H,28,29,32).

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

3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 562.66 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 25043425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).