2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C28H17N3O4S2 — CID 129070322

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 129070322) has the molecular formula C28H17N3O4S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 129070322
• Molecular Formula: C28H17N3O4S2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.07
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: CC#Cc1ccsc1-c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)s1
• InChI: InChI=1S/C28H17N3O4S2/c1-2-3-16-8-11-36-26(16)25-5-4-24(37-25)17-6-9-29-20(12-17)22-14-19(28(34)35)15-23(31-22)21-13-18(27(32)33)7-10-30-21/h4-15H,1H3,(H,32,33)(H,34,35)
• InChIKey: LCPFUZHOZUYTCA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 113.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	6.43
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-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 129070322) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is CC#Cc1ccsc1-c1ccc(-c2ccnc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)c2)s1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is LCPFUZHOZUYTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3O4S2/c1-2-3-16-8-11-36-26(16)25-5-4-24(37-25)17-6-9-29-20(12-17)22-14-19(28(34)35)15-23(31-22)21-13-18(27(32)33)7-10-30-21/h4-15H,1H3,(H,32,33)(H,34,35).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 523.60 g/mol, XLogP of 6.43, 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-[5-(3-prop-1-ynylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 129070322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).