3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid

C11H10N2O3S — CID 63639025

IUPAC3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(=O)n(Cc2ccsc2C(=O)O)n1
InChIInChI=1S/C11H10N2O3S/c1-7-2-3-9(14)13(12-7)6-8-4-5-17-10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyWJTGDRBBTUFEEF-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.36
Rot. Bonds3

About 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639025) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639025
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ccc(=O)n(Cc2ccsc2C(=O)O)n1
InChIInChI=1S/C11H10N2O3S/c1-7-2-3-9(14)13(12-7)6-8-4-5-17-10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKeyWJTGDRBBTUFEEF-UHFFFAOYSA-N
XLogP1.36
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639025) is 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid is Cc1ccc(=O)n(Cc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is WJTGDRBBTUFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7-2-3-9(14)13(12-7)6-8-4-5-17-10(8)11(15)16/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-6-oxopyridazin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).