4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one

C19H21N3O3S — CID 22514108

IUPAC4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCC(C(=O)N1CCOCC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C19H21N3O3S/c1-3-14(18(23)21-8-10-25-11-9-21)22-19(24)16-13-6-4-5-7-15(13)26-17(16)12(2)20-22/h4-7,14H,3,8-11H2,1-2H3
InChIKeyXYUPVJQVNMLCRP-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.73
Rot. Bonds3

About 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one

4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22514108) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22514108
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCC(C(=O)N1CCOCC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C19H21N3O3S/c1-3-14(18(23)21-8-10-25-11-9-21)22-19(24)16-13-6-4-5-7-15(13)26-17(16)12(2)20-22/h4-7,14H,3,8-11H2,1-2H3
InChIKeyXYUPVJQVNMLCRP-UHFFFAOYSA-N
XLogP2.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22514108) is 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one is CCC(C(=O)N1CCOCC1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is XYUPVJQVNMLCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-3-14(18(23)21-8-10-25-11-9-21)22-19(24)16-13-6-4-5-7-15(13)26-17(16)12(2)20-22/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 371.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-morpholin-4-yl-1-oxobutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22514108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).