2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C36H31N3O5S2 — CID 145055140

About 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055140) has the molecular formula C36H31N3O5S2 and a molecular weight of 649.79 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 145055140
• Molecular Formula: C36H31N3O5S2
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.17
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: CCCCCCc1cc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)sc1-c1ccc(-c2ccc(C)s2)o1
• InChI: InChI=1S/C36H31N3O5S2/c1-3-4-5-6-7-23-20-33(46-34(23)31-10-9-30(44-31)32-11-8-21(2)45-32)22-12-14-37-26(16-22)28-18-25(36(42)43)19-29(39-28)27-17-24(35(40)41)13-15-38-27/h8-20H,3-7H2,1-2H3,(H,40,41)(H,42,43)
• InChIKey: UXPWKNUINULMOK-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055140) is 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCCCCc1cc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)sc1-c1ccc(-c2ccc(C)s2)o1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is UXPWKNUINULMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O5S2/c1-3-4-5-6-7-23-20-33(46-34(23)31-10-9-30(44-31)32-11-8-21(2)45-32)22-12-14-37-26(16-22)28-18-25(36(42)43)19-29(39-28)27-17-24(35(40)41)13-15-38-27/h8-20H,3-7H2,1-2H3,(H,40,41)(H,42,43).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 649.79 g/mol, XLogP of 9.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[4-hexyl-5-[5-(5-methylthiophen-2-yl)furan-2-yl]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).