2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

C35H22N4O4S — CID 126729571

About 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 126729571) has the molecular formula C35H22N4O4S and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 126729571
• Molecular Formula: C35H22N4O4S
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.14
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1
• InChI: InChI=1S/C35H22N4O4S/c40-34(41)24-16-18-37-30(20-24)32-22-25(35(42)43)21-31(38-32)29-19-23(15-17-36-29)11-12-28-13-14-33(44-28)39(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-10,13-22H,(H,40,41)(H,42,43)
• InChIKey: NNKWVBDPGAYVIX-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 116.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	7.53
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-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 126729571) is 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccc(N(c5ccccc5)c5ccccc5)s4)ccn3)n2)c1.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is NNKWVBDPGAYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O4S/c40-34(41)24-16-18-37-30(20-24)32-22-25(35(42)43)21-31(38-32)29-19-23(15-17-36-29)11-12-28-13-14-33(44-28)39(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-10,13-22H,(H,40,41)(H,42,43).

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 594.65 g/mol, XLogP of 7.53, 7 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-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 126729571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).