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

C17H18N2O3S — CID 53212829

IUPAC4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCCc1ccc2sc3c(C)nn(CCCC(=O)O)c(=O)c3c2c1
InChIInChI=1S/C17H18N2O3S/c1-3-11-6-7-13-12(9-11)15-16(23-13)10(2)18-19(17(15)22)8-4-5-14(20)21/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyQDSLAFVDQUIPID-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.35
Rot. Bonds5

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

4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (PubChem CID 53212829) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
PubChem CID53212829
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCCc1ccc2sc3c(C)nn(CCCC(=O)O)c(=O)c3c2c1
InChIInChI=1S/C17H18N2O3S/c1-3-11-6-7-13-12(9-11)15-16(23-13)10(2)18-19(17(15)22)8-4-5-14(20)21/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyQDSLAFVDQUIPID-UHFFFAOYSA-N
XLogP3.35
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The IUPAC name of 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (CID 53212829) is 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The canonical SMILES for 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is CCc1ccc2sc3c(C)nn(CCCC(=O)O)c(=O)c3c2c1.
What is the InChIKey of 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The InChIKey is QDSLAFVDQUIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-11-6-7-13-12(9-11)15-16(23-13)10(2)18-19(17(15)22)8-4-5-14(20)21/h6-7,9H,3-5,8H2,1-2H3,(H,20,21).
What are the key properties of 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid has a molecular weight of 330.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethyl-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is sourced from PubChem (CID 53212829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).