2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

C22H14F3N5O3S4 — CID 2294047

About 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 2294047) has the molecular formula C22H14F3N5O3S4 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 2294047
• Molecular Formula: C22H14F3N5O3S4
• Molecular Weight: 581.65 g/mol
• Exact Mass: 580.99
• IUPAC Name: 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C22H14F3N5O3S4/c23-22(24,25)16-10-17(18-2-1-8-34-18)29-20(15(16)11-26)36-12-19(31)28-13-3-5-14(6-4-13)37(32,33)30-21-27-7-9-35-21/h1-10H,12H2,(H,27,30)(H,28,31)
• InChIKey: KCEWBLALPKPKCW-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide (CID 2294047) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide.

What is the SMILES notation for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?

The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?

The InChIKey is KCEWBLALPKPKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O3S4/c23-22(24,25)16-10-17(18-2-1-8-34-18)29-20(15(16)11-26)36-12-19(31)28-13-3-5-14(6-4-13)37(32,33)30-21-27-7-9-35-21/h1-10H,12H2,(H,27,30)(H,28,31).

What are the key properties of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide?

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 581.65 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 2294047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).