6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide

C22H20N4O4S — CID 123808078

About 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide (PubChem CID 123808078) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide
• PubChem CID: 123808078
• Molecular Formula: C22H20N4O4S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.12
• IUPAC Name: 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide
• SMILES: C=S(C)(=O)NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3occc3C)c2)c1
• InChI: InChI=1S/C22H20N4O4S/c1-14-9-10-30-19(14)22(28)25-18-6-4-5-15(11-18)7-8-16-12-17(13-24-20(16)23)21(27)26-31(2,3)29/h4-6,9-13H,2H2,1,3H3,(H2,23,24)(H,25,28)(H,26,27,29)
• InChIKey: IPVYNRMSFBNTRI-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'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-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide?

The IUPAC name of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide (CID 123808078) is 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide?

The canonical SMILES for 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide is C=S(C)(=O)NC(=O)c1cnc(N)c(C#Cc2cccc(NC(=O)c3occc3C)c2)c1.

What is the InChIKey of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide?

The InChIKey is IPVYNRMSFBNTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-14-9-10-30-19(14)22(28)25-18-6-4-5-15(11-18)7-8-16-12-17(13-24-20(16)23)21(27)26-31(2,3)29/h4-6,9-13H,2H2,1,3H3,(H2,23,24)(H,25,28)(H,26,27,29).

What are the key properties of 6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide?

6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(methyl-methylidene-oxo-λ6-sulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 123808078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).