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

C18H20N4O2S — CID 22513922

IUPAC4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C18H20N4O2S/c1-12-17-16(13-5-3-4-6-14(13)25-17)18(24)22(19-12)11-15(23)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3
InChIKeyLHRNPWUMBRJRCB-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.69
Rot. Bonds2

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

4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22513922) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22513922
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C18H20N4O2S/c1-12-17-16(13-5-3-4-6-14(13)25-17)18(24)22(19-12)11-15(23)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3
InChIKeyLHRNPWUMBRJRCB-UHFFFAOYSA-N
XLogP1.69
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one with MolForge

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Related Compounds

2-(4-Methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoic acid
CID 3242118
1-(Benzothiophen-3-yl)-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 6481408
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
4-(4-Methyl-1-oxo[1]benzothieno[2,3-D]pyridazin-2(1H)-YL)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}butanamide
CID 16017195

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22513922) is 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one is Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is LHRNPWUMBRJRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12-17-16(13-5-3-4-6-14(13)25-17)18(24)22(19-12)11-15(23)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 356.45 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22513922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).