2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid

C25H13N3O4S2 — CID 126729656

About 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126729656) has the molecular formula C25H13N3O4S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 126729656
• Molecular Formula: C25H13N3O4S2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.03
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4cc5ccsc5s4)ccn3)n2)c1
• InChI: InChI=1S/C25H13N3O4S2/c29-23(30)15-4-7-27-20(11-15)22-13-17(24(31)32)12-21(28-22)19-9-14(3-6-26-19)1-2-18-10-16-5-8-33-25(16)34-18/h3-13H,(H,29,30)(H,31,32)
• InChIKey: NANNDJTVBBNKNV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 113.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid (CID 126729656) is 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4cc5ccsc5s4)ccn3)n2)c1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is NANNDJTVBBNKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13N3O4S2/c29-23(30)15-4-7-27-20(11-15)22-13-17(24(31)32)12-21(28-22)19-9-14(3-6-26-19)1-2-18-10-16-5-8-33-25(16)34-18/h3-13H,(H,29,30)(H,31,32).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-thieno[2,3-b]thiophen-5-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126729656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).