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

C17H10ClN5O3S — CID 58295516

IUPAC4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2ncccn2n1
InChIInChI=1S/C17H10ClN5O3S/c18-10-4-2-9(3-5-10)11-8-27-15(12(11)16(25)26)21-14(24)13-20-17-19-6-1-7-23(17)22-13/h1-8H,(H,21,24)(H,25,26)
InChIKeyQKPXQOAMVYDEEO-UHFFFAOYSA-N
MW399.82 g/mol
LogP3.46
Rot. Bonds4

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

4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 58295516) has the molecular formula C17H10ClN5O3S and a molecular weight of 399.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID58295516
Molecular FormulaC17H10ClN5O3S
Molecular Weight399.82 g/mol
Exact Mass399.02
IUPAC Name4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2ncccn2n1
InChIInChI=1S/C17H10ClN5O3S/c18-10-4-2-9(3-5-10)11-8-27-15(12(11)16(25)26)21-14(24)13-20-17-19-6-1-7-23(17)22-13/h1-8H,(H,21,24)(H,25,26)
InChIKeyQKPXQOAMVYDEEO-UHFFFAOYSA-N
XLogP3.46
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid (CID 58295516) is 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2ncccn2n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is QKPXQOAMVYDEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN5O3S/c18-10-4-2-9(3-5-10)11-8-27-15(12(11)16(25)26)21-14(24)13-20-17-19-6-1-7-23(17)22-13/h1-8H,(H,21,24)(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 399.82 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).