N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

C22H20FN3O2S — CID 22514212

IUPACN-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCCC(C(=O)NCc1cccc(F)c1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C22H20FN3O2S/c1-3-17(21(27)24-12-14-7-6-8-15(23)11-14)26-22(28)19-16-9-4-5-10-18(16)29-20(19)13(2)25-26/h4-11,17H,3,12H2,1-2H3,(H,24,27)
InChIKeyADLOHZUNSGJDHC-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.33
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide

N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (PubChem CID 22514212) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
PubChem CID22514212
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide
SMILESCCC(C(=O)NCc1cccc(F)c1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C22H20FN3O2S/c1-3-17(21(27)24-12-14-7-6-8-15(23)11-14)26-22(28)19-16-9-4-5-10-18(16)29-20(19)13(2)25-26/h4-11,17H,3,12H2,1-2H3,(H,24,27)
InChIKeyADLOHZUNSGJDHC-UHFFFAOYSA-N
XLogP4.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide (CID 22514212) is N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is CCC(C(=O)NCc1cccc(F)c1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
The InChIKey is ADLOHZUNSGJDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-3-17(21(27)24-12-14-7-6-8-15(23)11-14)26-22(28)19-16-9-4-5-10-18(16)29-20(19)13(2)25-26/h4-11,17H,3,12H2,1-2H3,(H,24,27).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide?
N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide has a molecular weight of 409.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanamide is sourced from PubChem (CID 22514212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).