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

C25H15N3O4S2 — CID 126728623

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

2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126728623) has the molecular formula C25H15N3O4S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 126728623
• Molecular Formula: C25H15N3O4S2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.05
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(/C=C/c4cc5sccc5s4)ccn3)n2)c1
• InChI: InChI=1S/C25H15N3O4S2/c29-24(30)15-4-7-27-19(10-15)21-12-16(25(31)32)11-20(28-21)18-9-14(3-6-26-18)1-2-17-13-23-22(34-17)5-8-33-23/h1-13H,(H,29,30)(H,31,32)/b2-1+
• InChIKey: PYENEYYMVONIRG-OWOJBTEDSA-N
• XLogP: 6.05
• TPSA: 113.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 126728623) is 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(/C=C/c4cc5sccc5s4)ccn3)n2)c1.

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

The InChIKey is PYENEYYMVONIRG-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H15N3O4S2/c29-24(30)15-4-7-27-19(10-15)21-12-16(25(31)32)11-20(28-21)18-9-14(3-6-26-18)1-2-17-13-23-22(34-17)5-8-33-23/h1-13H,(H,29,30)(H,31,32)/b2-1+.

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

2-(4-carboxy-2-pyridinyl)-6-[4-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 6.05, 6 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-[(E)-2-thieno[3,2-b]thiophen-5-ylethenyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126728623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).