4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C34H24N4O3S — CID 137259000

About 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 137259000) has the molecular formula C34H24N4O3S and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 137259000
• Molecular Formula: C34H24N4O3S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
• SMILES: Cc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccc(C)cc4)c(N)c23)cc1
• InChI: InChI=1S/C34H24N4O3S/c1-19-10-14-22(15-11-19)26-18-27(25-9-5-7-21-6-3-4-8-24(21)25)36-33-28(26)29(35)32(42-33)31(39)30-34(40)41-37-38(30)23-16-12-20(2)13-17-23/h3-18H,1-2H3,(H2-,35,37,39,40)
• InChIKey: KYZSPSRIUKNGQI-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 108.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 137259000) is 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is Cc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccc(C)cc4)c(N)c23)cc1.

What is the InChIKey of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is KYZSPSRIUKNGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O3S/c1-19-10-14-22(15-11-19)26-18-27(25-9-5-7-21-6-3-4-8-24(21)25)36-33-28(26)29(35)32(42-33)31(39)30-34(40)41-37-38(30)23-16-12-20(2)13-17-23/h3-18H,1-2H3,(H2-,35,37,39,40).

What are the key properties of 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?

4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 568.66 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4-(4-methylphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137259000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).