3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

C25H20N4O3S — CID 90692047

IUPAC3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(ONc2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C25H20N4O3S/c1-15-4-9-21(16(2)12-15)32-28-20-13-22(33-24(20)25(30)31)18-7-5-17(6-8-18)19-14-23-26-10-3-11-29(23)27-19/h3-14,28H,1-2H3,(H,30,31)
InChIKeyHLQVSNIZTYRFIF-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.85
Rot. Bonds6

About 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid

3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 90692047) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
PubChem CID90692047
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
SMILESCc1ccc(ONc2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)c(C)c1
InChIInChI=1S/C25H20N4O3S/c1-15-4-9-21(16(2)12-15)32-28-20-13-22(33-24(20)25(30)31)18-7-5-17(6-8-18)19-14-23-26-10-3-11-29(23)27-19/h3-14,28H,1-2H3,(H,30,31)
InChIKeyHLQVSNIZTYRFIF-UHFFFAOYSA-N
XLogP5.85
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid (CID 90692047) is 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is Cc1ccc(ONc2cc(-c3ccc(-c4cc5ncccn5n4)cc3)sc2C(=O)O)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
The InChIKey is HLQVSNIZTYRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-15-4-9-21(16(2)12-15)32-28-20-13-22(33-24(20)25(30)31)18-7-5-17(6-8-18)19-14-23-26-10-3-11-29(23)27-19/h3-14,28H,1-2H3,(H,30,31).
What are the key properties of 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid?
3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 456.53 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenoxy)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 90692047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).