S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C22H21N5O3S — CID 56576852

About S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576852) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

• Compound Name: S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• PubChem CID: 56576852
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
• SMILES: Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)c12
• InChI: InChI=1S/C22H21N5O3S/c1-13-19-16(12-17(18-6-5-11-30-18)24-20(19)27(4)25-13)21(28)23-14-7-9-15(10-8-14)31-22(29)26(2)3/h5-12H,1-4H3,(H,23,28)
• InChIKey: ASBQUDIVQZGXNG-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	4.56
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)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The IUPAC name of S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56576852) is S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

What is the SMILES notation for S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The canonical SMILES for S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)c12.

What is the InChIKey of S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

The InChIKey is ASBQUDIVQZGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13-19-16(12-17(18-6-5-11-30-18)24-20(19)27(4)25-13)21(28)23-14-7-9-15(10-8-14)31-22(29)26(2)3/h5-12H,1-4H3,(H,23,28).

What are the key properties of S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?

S-[4-[[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 435.51 g/mol, XLogP of 4.56, 4 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)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).