2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

C21H17F3N4OS2 — CID 16564036

About 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 16564036) has the molecular formula C21H17F3N4OS2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 16564036
• Molecular Formula: C21H17F3N4OS2
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.08
• IUPAC Name: 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: CN(C)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
• InChI: InChI=1S/C21H17F3N4OS2/c1-28(2)14-7-5-13(6-8-14)26-19(29)12-31-20-15(11-25)16(21(22,23)24)10-17(27-20)18-4-3-9-30-18/h3-10H,12H2,1-2H3,(H,26,29)
• InChIKey: DDHYRRVIGNNFDH-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 16564036) is 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

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

The canonical SMILES for 2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1.

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

The InChIKey is DDHYRRVIGNNFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS2/c1-28(2)14-7-5-13(6-8-14)26-19(29)12-31-20-15(11-25)16(21(22,23)24)10-17(27-20)18-4-3-9-30-18/h3-10H,12H2,1-2H3,(H,26,29).

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

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 462.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 16564036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).