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

C19H21N3O2S — CID 6623926

IUPAC4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C19H21N3O2S/c1-13-18-17(14-7-2-3-8-15(14)25-18)19(24)22(20-13)12-6-9-16(23)21-10-4-5-11-21/h2-3,7-8H,4-6,9-12H2,1H3
InChIKeyJXEGETAWLDMPMN-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.32
Rot. Bonds4

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

4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 6623926) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID6623926
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCCC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C19H21N3O2S/c1-13-18-17(14-7-2-3-8-15(14)25-18)19(24)22(20-13)12-6-9-16(23)21-10-4-5-11-21/h2-3,7-8H,4-6,9-12H2,1H3
InChIKeyJXEGETAWLDMPMN-UHFFFAOYSA-N
XLogP3.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 6623926) is 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one is Cc1nn(CCCC(=O)N2CCCC2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is JXEGETAWLDMPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13-18-17(14-7-2-3-8-15(14)25-18)19(24)22(20-13)12-6-9-16(23)21-10-4-5-11-21/h2-3,7-8H,4-6,9-12H2,1H3.
What are the key properties of 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-oxo-4-pyrrolidin-1-ylbutyl)-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 6623926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).