5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid

C30H21N3O5S — CID 151344376

About 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 151344376) has the molecular formula C30H21N3O5S and a molecular weight of 535.58 g/mol. Its IUPAC name is 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
• PubChem CID: 151344376
• Molecular Formula: C30H21N3O5S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.12
• IUPAC Name: 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12
• InChI: InChI=1S/C30H21N3O5S/c1-38-27-15-16-28(29-24(27)8-5-17-31-29)39(36,37)33-25-14-12-22(21-6-3-2-4-7-21)18-23(25)11-9-20-10-13-26(30(34)35)32-19-20/h2-8,10,12-19,33H,1H3,(H,34,35)
• InChIKey: OLDLVDHKRLRFLH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid (CID 151344376) is 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid is COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2C#Cc2ccc(C(=O)O)nc2)c2ncccc12.

What is the InChIKey of 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?

The InChIKey is OLDLVDHKRLRFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O5S/c1-38-27-15-16-28(29-24(27)8-5-17-31-29)39(36,37)33-25-14-12-22(21-6-3-2-4-7-21)18-23(25)11-9-20-10-13-26(30(34)35)32-19-20/h2-8,10,12-19,33H,1H3,(H,34,35).

What are the key properties of 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid?

5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 535.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 151344376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).