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

C14H12N2O3S — CID 3242118

IUPAC2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
SMILESCc1nn(C(C)C(=O)O)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C14H12N2O3S/c1-7-12-11(9-5-3-4-6-10(9)20-12)13(17)16(15-7)8(2)14(18)19/h3-6,8H,1-2H3,(H,18,19)
InChIKeyOSERJAMIDNURES-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.57
Rot. Bonds2

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

2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid (PubChem CID 3242118) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
PubChem CID3242118
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
SMILESCc1nn(C(C)C(=O)O)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C14H12N2O3S/c1-7-12-11(9-5-3-4-6-10(9)20-12)13(17)16(15-7)8(2)14(18)19/h3-6,8H,1-2H3,(H,18,19)
InChIKeyOSERJAMIDNURES-UHFFFAOYSA-N
XLogP2.57
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.57
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)propanoic acid?
The IUPAC name of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid (CID 3242118) is 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid?
The canonical SMILES for 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid is Cc1nn(C(C)C(=O)O)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid?
The InChIKey is OSERJAMIDNURES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-7-12-11(9-5-3-4-6-10(9)20-12)13(17)16(15-7)8(2)14(18)19/h3-6,8H,1-2H3,(H,18,19).
What are the key properties of 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid?
2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.57, 2 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)propanoic acid is sourced from PubChem (CID 3242118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).