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

C15H14N2O3S — CID 6624734

IUPAC2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCCC(C(=O)O)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C15H14N2O3S/c1-3-10(15(19)20)17-14(18)12-9-6-4-5-7-11(9)21-13(12)8(2)16-17/h4-7,10H,3H2,1-2H3,(H,19,20)
InChIKeySWHOQDSUFHNWOL-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.96
Rot. Bonds3

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

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (PubChem CID 6624734) has the molecular formula C15H14N2O3S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
PubChem CID6624734
Molecular FormulaC15H14N2O3S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCCC(C(=O)O)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C15H14N2O3S/c1-3-10(15(19)20)17-14(18)12-9-6-4-5-7-11(9)21-13(12)8(2)16-17/h4-7,10H,3H2,1-2H3,(H,19,20)
InChIKeySWHOQDSUFHNWOL-UHFFFAOYSA-N
XLogP2.96
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (CID 6624734) is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The canonical SMILES for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is CCC(C(=O)O)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The InChIKey is SWHOQDSUFHNWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-3-10(15(19)20)17-14(18)12-9-6-4-5-7-11(9)21-13(12)8(2)16-17/h4-7,10H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid has a molecular weight of 302.35 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is sourced from PubChem (CID 6624734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).