[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H19ClN4O4S — CID 46694047

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)cc(-c3cccs3)nc21
InChIInChI=1S/C22H19ClN4O4S/c1-3-27-21-15(11-24-27)14(10-17(26-21)19-5-4-8-32-19)22(29)31-12-20(28)25-16-9-13(23)6-7-18(16)30-2/h4-11H,3,12H2,1-2H3,(H,25,28)
InChIKeyXWDGPSABCCQTFV-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.64
Rot. Bonds7

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46694047) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46694047
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCn1ncc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)cc(-c3cccs3)nc21
InChIInChI=1S/C22H19ClN4O4S/c1-3-27-21-15(11-24-27)14(10-17(26-21)19-5-4-8-32-19)22(29)31-12-20(28)25-16-9-13(23)6-7-18(16)30-2/h4-11H,3,12H2,1-2H3,(H,25,28)
InChIKeyXWDGPSABCCQTFV-UHFFFAOYSA-N
XLogP4.64
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46694410
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55476758
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46694037
1-ethyl-6-thiophen-2-yl-N-(3,4,5-trimethoxyphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 18273145
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693363
methyl 2-[(1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate
CID 24592343
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693314
methyl 3-[(1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate
CID 30175101
N-(2-chloro-4-methylphenyl)-1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 24592615
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693974
N-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-N-methyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46532227
N-(4-acetamido-3-chlorophenyl)-1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 41305570

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 46694047) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CCn1ncc2c(C(=O)OCC(=O)Nc3cc(Cl)ccc3OC)cc(-c3cccs3)nc21.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XWDGPSABCCQTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-3-27-21-15(11-24-27)14(10-17(26-21)19-5-4-8-32-19)22(29)31-12-20(28)25-16-9-13(23)6-7-18(16)30-2/h4-11H,3,12H2,1-2H3,(H,25,28).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 470.94 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-ethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46694047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).