S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C23H23N5O3S — CID 56529535

About S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529535) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• PubChem CID: 56529535
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• SMILES: CC(C)n1ncc2c(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)cc(-c3ccco3)nc21
• InChI: InChI=1S/C23H23N5O3S/c1-14(2)28-21-18(13-24-28)17(12-19(26-21)20-6-5-11-31-20)22(29)25-15-7-9-16(10-8-15)32-23(30)27(3)4/h5-14H,1-4H3,(H,25,29)
• InChIKey: DCGAMLCXSFTSPY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The IUPAC name of S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529535) is S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

What is the SMILES notation for S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The canonical SMILES for S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CC(C)n1ncc2c(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)cc(-c3ccco3)nc21.

What is the InChIKey of S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The InChIKey is DCGAMLCXSFTSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14(2)28-21-18(13-24-28)17(12-19(26-21)20-6-5-11-31-20)22(29)25-15-7-9-16(10-8-15)32-23(30)27(3)4/h5-14H,1-4H3,(H,25,29).

What are the key properties of S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 449.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[[6-(furan-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).