[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C23H20N4O3S — CID 2607247

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C23H20N4O3S/c1-3-11-24-20(28)14-30-23(29)17-13-18(19-10-7-12-31-19)25-22-21(17)15(2)26-27(22)16-8-5-4-6-9-16/h3-10,12-13H,1,11,14H2,2H3,(H,24,28)
InChIKeyCWLSENNLBORREJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.92
Rot. Bonds7

About [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 2607247) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID2607247
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C23H20N4O3S/c1-3-11-24-20(28)14-30-23(29)17-13-18(19-10-7-12-31-19)25-22-21(17)15(2)26-27(22)16-8-5-4-6-9-16/h3-10,12-13H,1,11,14H2,2H3,(H,24,28)
InChIKeyCWLSENNLBORREJ-UHFFFAOYSA-N
XLogP3.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 2607247) is [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is C=CCNC(=O)COC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is CWLSENNLBORREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-3-11-24-20(28)14-30-23(29)17-13-18(19-10-7-12-31-19)25-22-21(17)15(2)26-27(22)16-8-5-4-6-9-16/h3-10,12-13H,1,11,14H2,2H3,(H,24,28).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 3-methyl-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 2607247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).