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

C15H13FN2O3S — CID 53212830

IUPAC4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2c1sc1ccc(F)cc12
InChIInChI=1S/C15H13FN2O3S/c1-8-14-13(10-7-9(16)4-5-11(10)22-14)15(21)18(17-8)6-2-3-12(19)20/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyDYKGKJHPLBCDIC-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.92
Rot. Bonds4

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

4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (PubChem CID 53212830) has the molecular formula C15H13FN2O3S and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
PubChem CID53212830
Molecular FormulaC15H13FN2O3S
Molecular Weight320.34 g/mol
Exact Mass320.06
IUPAC Name4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid
SMILESCc1nn(CCCC(=O)O)c(=O)c2c1sc1ccc(F)cc12
InChIInChI=1S/C15H13FN2O3S/c1-8-14-13(10-7-9(16)4-5-11(10)22-14)15(21)18(17-8)6-2-3-12(19)20/h4-5,7H,2-3,6H2,1H3,(H,19,20)
InChIKeyDYKGKJHPLBCDIC-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
CID 3242118
ethyl 4-[4-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanoyl]piperazine-1-carboxylate
CID 3242587
2-[3-(1-Benzothiophen-2-ylmethyl)-4-oxophthalazin-1-yl]acetic acid
CID 15133839
2-[3-[(5-Fluoro-1-benzothiophen-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 15133841
ethyl 2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanoate
CID 3241448
4-Methyl-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 3238280
2-[2-(4-Ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
CID 6623726
N-benzyl-N-methyl-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
CID 16017041
N-benzyl-4-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanamide
CID 16017126
N-(2-methylbenzyl)-4-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanamide
CID 16017203
4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl][1]benzothieno[2,3-d]pyridazin-1(2H)-one
CID 22513922
N-(4-fluorobenzyl)-4-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanamide
CID 16017168

Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The IUPAC name of 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid (CID 53212830) is 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The canonical SMILES for 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is Cc1nn(CCCC(=O)O)c(=O)c2c1sc1ccc(F)cc12.
What is the InChIKey of 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
The InChIKey is DYKGKJHPLBCDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-8-14-13(10-7-9(16)4-5-11(10)22-14)15(21)18(17-8)6-2-3-12(19)20/h4-5,7H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid?
4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid has a molecular weight of 320.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoic acid is sourced from PubChem (CID 53212830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).