4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid

C15H14N2O3S — CID 6623391

IUPAC4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C15H14N2O3S/c1-9-14-13(10-5-2-3-6-11(10)21-14)15(20)17(16-9)8-4-7-12(18)19/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)
InChIKeyQHPOARFIUAKYFR-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.78
Rot. Bonds4

About 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid

4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (PubChem CID 6623391) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
PubChem CID6623391
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C15H14N2O3S/c1-9-14-13(10-5-2-3-6-11(10)21-14)15(20)17(16-9)8-4-7-12(18)19/h2-3,5-6H,4,7-8H2,1H3,(H,18,19)
InChIKeyQHPOARFIUAKYFR-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (CID 6623391) is 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is Cc1nn(CCCC(=O)O)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The InChIKey is QHPOARFIUAKYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-14-13(10-5-2-3-6-11(10)21-14)15(20)17(16-9)8-4-7-12(18)19/h2-3,5-6H,4,7-8H2,1H3,(H,18,19).
What are the key properties of 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is sourced from PubChem (CID 6623391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).