N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

C29H24N4O5S — CID 90729944

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

N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 90729944) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 90729944
• Molecular Formula: C29H24N4O5S
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.15
• IUPAC Name: N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: CNC(=O)C=S(=O)(NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3occc3C)c2)c1)c1ccccc1
• InChI: InChI=1S/C29H24N4O5S/c1-20-13-14-38-27(20)29(36)32-24-8-6-7-21(16-24)11-12-22-15-23(18-31-17-22)28(35)33-39(37,19-26(34)30-2)25-9-4-3-5-10-25/h3-10,13-19H,1-2H3,(H,30,34)(H,32,36)(H,33,35,37)
• InChIKey: JAKWYNIUHVSINK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 130.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 90729944) is N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is CNC(=O)C=S(=O)(NC(=O)c1cncc(C#Cc2cccc(NC(=O)c3occc3C)c2)c1)c1ccccc1.

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

The InChIKey is JAKWYNIUHVSINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-20-13-14-38-27(20)29(36)32-24-8-6-7-21(16-24)11-12-22-15-23(18-31-17-22)28(35)33-39(37,19-26(34)30-2)25-9-4-3-5-10-25/h3-10,13-19H,1-2H3,(H,30,34)(H,32,36)(H,33,35,37).

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

N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(methylamino)-2-oxoethylidene]-oxo-phenyl-λ6-sulfanyl]-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 90729944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).