5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid

C27H22N4O7S — CID 147352340

About 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 147352340) has the molecular formula C27H22N4O7S and a molecular weight of 546.56 g/mol. Its IUPAC name is 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
• PubChem CID: 147352340
• Molecular Formula: C27H22N4O7S
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.12
• IUPAC Name: 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
• SMILES: COCC(=O)Nc1ccc(C#Cc2ccc(C(=O)O)nc2)c(NS(=O)(=O)c2ccc(OC)c3cccnc23)c1
• InChI: InChI=1S/C27H22N4O7S/c1-37-16-25(32)30-19-9-8-18(7-5-17-6-10-21(27(33)34)29-15-17)22(14-19)31-39(35,36)24-12-11-23(38-2)20-4-3-13-28-26(20)24/h3-4,6,8-15,31H,16H2,1-2H3,(H,30,32)(H,33,34)
• InChIKey: DFQJZCXIWYVNDY-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 156.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid (CID 147352340) is 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid is COCC(=O)Nc1ccc(C#Cc2ccc(C(=O)O)nc2)c(NS(=O)(=O)c2ccc(OC)c3cccnc23)c1.

What is the InChIKey of 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

The InChIKey is DFQJZCXIWYVNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O7S/c1-37-16-25(32)30-19-9-8-18(7-5-17-6-10-21(27(33)34)29-15-17)22(14-19)31-39(35,36)24-12-11-23(38-2)20-4-3-13-28-26(20)24/h3-4,6,8-15,31H,16H2,1-2H3,(H,30,32)(H,33,34).

What are the key properties of 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid?

5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 546.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 147352340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).