4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

C24H13F3N6O4S — CID 137258932

About 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (PubChem CID 137258932) has the molecular formula C24H13F3N6O4S and a molecular weight of 538.47 g/mol. Its IUPAC name is 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• PubChem CID: 137258932
• Molecular Formula: C24H13F3N6O4S
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.07
• IUPAC Name: 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• SMILES: N#Cc1c(N)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccccc1
• InChI: InChI=1S/C24H13F3N6O4S/c25-24(26,27)36-13-8-6-12(7-9-13)33-18(23(35)37-32-33)19(34)20-17(29)16-15(11-4-2-1-3-5-11)14(10-28)21(30)31-22(16)38-20/h1-9H,(H4-,29,30,31,32,34,35)
• InChIKey: ACFFVIGGHDFJAM-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 167.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The IUPAC name of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (CID 137258932) is 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is N#Cc1c(N)nc2sc(C(=O)c3c([O-])on[n+]3-c3ccc(OC(F)(F)F)cc3)c(N)c2c1-c1ccccc1.

What is the InChIKey of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The InChIKey is ACFFVIGGHDFJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N6O4S/c25-24(26,27)36-13-8-6-12(7-9-13)33-18(23(35)37-32-33)19(34)20-17(29)16-15(11-4-2-1-3-5-11)14(10-28)21(30)31-22(16)38-20/h1-9H,(H4-,29,30,31,32,34,35).

What are the key properties of 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate has a molecular weight of 538.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carbonyl)-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137258932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).