tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate

C23H20ClN3O3S — CID 59535949

IUPACtert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2ccccn2n1
InChIInChI=1S/C23H20ClN3O3S/c1-23(2,3)30-22(29)19-17(14-7-9-15(24)10-8-14)13-31-21(19)25-20(28)18-12-16-6-4-5-11-27(16)26-18/h4-13H,1-3H3,(H,25,28)
InChIKeyWBSDOCHZEUFVHA-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 59535949) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate
PubChem CID59535949
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Nametert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2ccccn2n1
InChIInChI=1S/C23H20ClN3O3S/c1-23(2,3)30-22(29)19-17(14-7-9-15(24)10-8-14)13-31-21(19)25-20(28)18-12-16-6-4-5-11-27(16)26-18/h4-13H,1-3H3,(H,25,28)
InChIKeyWBSDOCHZEUFVHA-UHFFFAOYSA-N
XLogP5.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate (CID 59535949) is tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc2ccccn2n1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is WBSDOCHZEUFVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-23(2,3)30-22(29)19-17(14-7-9-15(24)10-8-14)13-31-21(19)25-20(28)18-12-16-6-4-5-11-27(16)26-18/h4-13H,1-3H3,(H,25,28).
What are the key properties of tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 453.95 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 59535949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).