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

C25H15F3N6O4S — CID 137258980

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

4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (PubChem CID 137258980) has the molecular formula C25H15F3N6O4S and a molecular weight of 552.49 g/mol. Its IUPAC name is 4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[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-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• PubChem CID: 137258980
• Molecular Formula: C25H15F3N6O4S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.08
• IUPAC Name: 4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• SMILES: Cc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccc(OC(F)(F)F)cc4)c(N)c23)cc1
• InChI: InChI=1S/C25H15F3N6O4S/c1-11-2-4-12(5-3-11)16-15(10-29)22(31)32-23-17(16)18(30)21(39-23)20(35)19-24(36)38-33-34(19)13-6-8-14(9-7-13)37-25(26,27)28/h2-9H,1H3,(H4-,30,31,32,33,35,36)
• InChIKey: OLBHKTIIYGUZNB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 167.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	3.78
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-(4-methylphenyl)thieno[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-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (CID 137258980) is 4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[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-(4-methylphenyl)thieno[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-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is Cc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccc(OC(F)(F)F)cc4)c(N)c23)cc1.

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

The InChIKey is OLBHKTIIYGUZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O4S/c1-11-2-4-12(5-3-11)16-15(10-29)22(31)32-23-17(16)18(30)21(39-23)20(35)19-24(36)38-33-34(19)13-6-8-14(9-7-13)37-25(26,27)28/h2-9H,1H3,(H4-,30,31,32,33,35,36).

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

4-[3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate has a molecular weight of 552.49 g/mol, XLogP of 3.78, 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-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137258980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).