N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide

C24H23N3O5S — CID 118130068

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

N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 118130068) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 118130068
• Molecular Formula: C24H23N3O5S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.14
• IUPAC Name: N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S(C)(=O)CCCO)c2)c1
• InChI: InChI=1S/C24H23N3O5S/c1-17-9-11-32-22(17)24(30)26-21-6-3-5-18(14-21)7-8-19-13-20(16-25-15-19)23(29)27-33(2,31)12-4-10-28/h3,5-6,9,11,13-16,28H,4,10,12H2,1-2H3,(H,26,30)
• InChIKey: KBUOUGKAAPDJRZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 121.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.26
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 N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide (CID 118130068) is N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S(C)(=O)CCCO)c2)c1.

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

The InChIKey is KBUOUGKAAPDJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-17-9-11-32-22(17)24(30)26-21-6-3-5-18(14-21)7-8-19-13-20(16-25-15-19)23(29)27-33(2,31)12-4-10-28/h3,5-6,9,11,13-16,28H,4,10,12H2,1-2H3,(H,26,30).

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

N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hydroxypropyl-methyl-oxo-λ6-sulfanylidene)-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 118130068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).