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

C18H20N2O3S — CID 53212828

IUPAC4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2c1sc1ccc(C(C)C)cc12
InChIInChI=1S/C18H20N2O3S/c1-10(2)12-6-7-14-13(9-12)16-17(24-14)11(3)19-20(18(16)23)8-4-5-15(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyGISXFLXIOOBPSU-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.91
Rot. Bonds5

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

4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (PubChem CID 53212828) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
PubChem CID53212828
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2c1sc1ccc(C(C)C)cc12
InChIInChI=1S/C18H20N2O3S/c1-10(2)12-6-7-14-13(9-12)16-17(24-14)11(3)19-20(18(16)23)8-4-5-15(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyGISXFLXIOOBPSU-UHFFFAOYSA-N
XLogP3.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.91
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-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (CID 53212828) is 4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is Cc1nn(CCCC(=O)O)c(=O)c2c1sc1ccc(C(C)C)cc12.
What is the InChIKey of 4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The InChIKey is GISXFLXIOOBPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-10(2)12-6-7-14-13(9-12)16-17(24-14)11(3)19-20(18(16)23)8-4-5-15(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
4-(4-methyl-1-oxo-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid has a molecular weight of 344.44 g/mol, XLogP of 3.91, 5 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-8-propan-2-yl-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is sourced from PubChem (CID 53212828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).