4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid

C18H11ClN4O3S — CID 58295427

IUPAC4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ncccn2n1
InChIInChI=1S/C18H11ClN4O3S/c19-11-4-2-10(3-5-11)12-9-27-17(15(12)18(25)26)21-16(24)13-8-14-20-6-1-7-23(14)22-13/h1-9H,(H,21,24)(H,25,26)
InChIKeyFDRQZCLSAUJIDX-UHFFFAOYSA-N
MW398.83 g/mol
LogP4.06
Rot. Bonds4

About 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58295427) has the molecular formula C18H11ClN4O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58295427
Molecular FormulaC18H11ClN4O3S
Molecular Weight398.83 g/mol
Exact Mass398.02
IUPAC Name4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ncccn2n1
InChIInChI=1S/C18H11ClN4O3S/c19-11-4-2-10(3-5-11)12-9-27-17(15(12)18(25)26)21-16(24)13-8-14-20-6-1-7-23(14)22-13/h1-9H,(H,21,24)(H,25,26)
InChIKeyFDRQZCLSAUJIDX-UHFFFAOYSA-N
XLogP4.06
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid (CID 58295427) is 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2ncccn2n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is FDRQZCLSAUJIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S/c19-11-4-2-10(3-5-11)12-9-27-17(15(12)18(25)26)21-16(24)13-8-14-20-6-1-7-23(14)22-13/h1-9H,(H,21,24)(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 398.83 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(pyrazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).