3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid

C14H12N4O3S — CID 2768093

IUPAC3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc2ncc(C(=O)Nc3ccsc3C(=O)O)c(C)n2n1
InChIInChI=1S/C14H12N4O3S/c1-7-5-11-15-6-9(8(2)18(11)17-7)13(19)16-10-3-4-22-12(10)14(20)21/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyICBQMUXQZBRNMY-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.36
Rot. Bonds3

About 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid

3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 2768093) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID2768093
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCc1cc2ncc(C(=O)Nc3ccsc3C(=O)O)c(C)n2n1
InChIInChI=1S/C14H12N4O3S/c1-7-5-11-15-6-9(8(2)18(11)17-7)13(19)16-10-3-4-22-12(10)14(20)21/h3-6H,1-2H3,(H,16,19)(H,20,21)
InChIKeyICBQMUXQZBRNMY-UHFFFAOYSA-N
XLogP2.36
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid (CID 2768093) is 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid is Cc1cc2ncc(C(=O)Nc3ccsc3C(=O)O)c(C)n2n1.
What is the InChIKey of 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is ICBQMUXQZBRNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-7-5-11-15-6-9(8(2)18(11)17-7)13(19)16-10-3-4-22-12(10)14(20)21/h3-6H,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid?
3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 2768093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).