4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one

C19H21N3O2S — CID 6623871

IUPAC4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCC(C(=O)N1CCCC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C19H21N3O2S/c1-3-14(18(23)21-10-6-7-11-21)22-19(24)16-13-8-4-5-9-15(13)25-17(16)12(2)20-22/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3
InChIKeyOPFDLRIUWBJVJT-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.49
Rot. Bonds3

About 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one

4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 6623871) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID6623871
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCC(C(=O)N1CCCC1)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C19H21N3O2S/c1-3-14(18(23)21-10-6-7-11-21)22-19(24)16-13-8-4-5-9-15(13)25-17(16)12(2)20-22/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3
InChIKeyOPFDLRIUWBJVJT-UHFFFAOYSA-N
XLogP3.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Phenyl-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)methanone
CID 4322336
2-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
CID 3242118
(S)-benzo[b]thiophen-2-yl(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 15604794
ethyl 4-[(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)acetyl]piperazine-1-carboxylate
CID 3241223
ethyl 4-[4-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanoyl]piperazine-1-carboxylate
CID 3242587
2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)-N-(2-phenylethyl)acetamide
CID 16016948
N-(3-bromobenzyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)acetamide
CID 16016958
N-(4-methylbenzyl)-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
CID 16016989
2-(4-Methyl-1-oxo[1]benzothieno[2,3-D]pyridazin-2(1H)-YL)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}propanamide
CID 16017016
N-cyclohexyl-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)propanamide
CID 16017018
2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)-N-(2-phenylethyl)butanamide
CID 16017073
N-cyclohexyl-2-(4-methyl-1-oxo[1]benzothieno[2,3-d]pyridazin-2(1H)-yl)butanamide
CID 16017103

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 6623871) is 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one is CCC(C(=O)N1CCCC1)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is OPFDLRIUWBJVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-14(18(23)21-10-6-7-11-21)22-19(24)16-13-8-4-5-9-15(13)25-17(16)12(2)20-22/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3.
What are the key properties of 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 6623871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).