6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide

C24H22N4O5S — CID 118128361

About 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide (PubChem CID 118128361) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide
• PubChem CID: 118128361
• Molecular Formula: C24H22N4O5S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.13
• IUPAC Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S3(=O)CCOCC3)cnc2N)c1
• InChI: InChI=1S/C24H22N4O5S/c1-16-7-8-33-21(16)24(30)27-20-4-2-3-17(13-20)5-6-18-14-19(15-26-22(18)25)23(29)28-34(31)11-9-32-10-12-34/h2-4,7-8,13-15H,9-12H2,1H3,(H2,25,26)(H,27,30)
• InChIKey: BQYRTVYEVOQZPU-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 136.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	2.86
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 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide?

The IUPAC name of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide (CID 118128361) is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide?

The canonical SMILES for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S3(=O)CCOCC3)cnc2N)c1.

What is the InChIKey of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide?

The InChIKey is BQYRTVYEVOQZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-16-7-8-33-21(16)24(30)27-20-4-2-3-17(13-20)5-6-18-14-19(15-26-22(18)25)23(29)28-34(31)11-9-32-10-12-34/h2-4,7-8,13-15H,9-12H2,1H3,(H2,25,26)(H,27,30).

What are the key properties of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide?

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(4-oxo-1,4-oxathian-4-ylidene)pyridine-3-carboxamide is sourced from PubChem (CID 118128361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).