3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

C23H16N7O3S+ — CID 53296454

About 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 53296454) has the molecular formula C23H16N7O3S+ and a molecular weight of 470.49 g/mol. Its IUPAC name is 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 53296454
• Molecular Formula: C23H16N7O3S+
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.10
• IUPAC Name: 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1cccc(-c2c(C#N)c(N)nc3sc(C(=O)c4c(=O)o[nH][n+]4-c4ccccc4)c(N)c23)n1
• InChI: InChI=1S/C23H15N7O3S/c1-11-6-5-9-14(27-11)15-13(10-24)21(26)28-22-16(15)17(25)20(34-22)19(31)18-23(32)33-29-30(18)12-7-3-2-4-8-12/h2-9H,1H3,(H4-,25,26,28,29,31,32)/p+1
• InChIKey: MWCDAOSBONAJND-UHFFFAOYSA-O
• XLogP: 2.49
• TPSA: 168.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 53296454) is 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is Cc1cccc(-c2c(C#N)c(N)nc3sc(C(=O)c4c(=O)o[nH][n+]4-c4ccccc4)c(N)c23)n1.

What is the InChIKey of 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

The InChIKey is MWCDAOSBONAJND-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15N7O3S/c1-11-6-5-9-14(27-11)15-13(10-24)21(26)28-22-16(15)17(25)20(34-22)19(31)18-23(32)33-29-30(18)12-7-3-2-4-8-12/h2-9H,1H3,(H4-,25,26,28,29,31,32)/p+1.

What are the key properties of 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile?

3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 470.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-diamino-4-(6-methyl-2-pyridinyl)-2-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 53296454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).