4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid

C16H16N2O3S — CID 53212826

IUPAC4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1ccc2sc3c(C)nn(CCCC(=O)O)c(=O)c3c2c1
InChIInChI=1S/C16H16N2O3S/c1-9-5-6-12-11(8-9)14-15(22-12)10(2)17-18(16(14)21)7-3-4-13(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyQXJIVMKORFZWQT-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.09
Rot. Bonds4

About 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid

4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (PubChem CID 53212826) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
PubChem CID53212826
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1ccc2sc3c(C)nn(CCCC(=O)O)c(=O)c3c2c1
InChIInChI=1S/C16H16N2O3S/c1-9-5-6-12-11(8-9)14-15(22-12)10(2)17-18(16(14)21)7-3-4-13(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyQXJIVMKORFZWQT-UHFFFAOYSA-N
XLogP3.09
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The IUPAC name of 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (CID 53212826) is 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The canonical SMILES for 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is Cc1ccc2sc3c(C)nn(CCCC(=O)O)c(=O)c3c2c1.
What is the InChIKey of 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The InChIKey is QXJIVMKORFZWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-5-6-12-11(8-9)14-15(22-12)10(2)17-18(16(14)21)7-3-4-13(19)20/h5-6,8H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid has a molecular weight of 316.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,8-dimethyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is sourced from PubChem (CID 53212826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).