5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid

C11H8N4O3S — CID 126750611

IUPAC5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C11H8N4O3S/c1-5-7(10(17)18)4-12-15(5)11-13-8(16)6-2-3-19-9(6)14-11/h2-4H,1H3,(H,17,18)(H,13,14,16)
InChIKeyFWIRAQMKTZXHNK-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.18
Rot. Bonds2

About 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid

5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 126750611) has the molecular formula C11H8N4O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid
PubChem CID126750611
Molecular FormulaC11H8N4O3S
Molecular Weight276.28 g/mol
Exact Mass276.03
IUPAC Name5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C11H8N4O3S/c1-5-7(10(17)18)4-12-15(5)11-13-8(16)6-2-3-19-9(6)14-11/h2-4H,1H3,(H,17,18)(H,13,14,16)
InChIKeyFWIRAQMKTZXHNK-UHFFFAOYSA-N
XLogP1.18
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid (CID 126750611) is 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is FWIRAQMKTZXHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S/c1-5-7(10(17)18)4-12-15(5)11-13-8(16)6-2-3-19-9(6)14-11/h2-4H,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid?
5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 126750611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).