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

C19H22N4O2S — CID 6623726

IUPAC2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCN1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C19H22N4O2S/c1-3-21-8-10-22(11-9-21)16(24)12-23-19(25)17-14-6-4-5-7-15(14)26-18(17)13(2)20-23/h4-7H,3,8-12H2,1-2H3
InChIKeyWTVNRPRURACHLV-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.08
Rot. Bonds3

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

2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 6623726) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID6623726
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCCN1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C19H22N4O2S/c1-3-21-8-10-22(11-9-21)16(24)12-23-19(25)17-14-6-4-5-7-15(14)26-18(17)13(2)20-23/h4-7H,3,8-12H2,1-2H3
InChIKeyWTVNRPRURACHLV-UHFFFAOYSA-N
XLogP2.08
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 6623726) is 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one is CCN1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1.
What is the InChIKey of 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is WTVNRPRURACHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-21-8-10-22(11-9-21)16(24)12-23-19(25)17-14-6-4-5-7-15(14)26-18(17)13(2)20-23/h4-7H,3,8-12H2,1-2H3.
What are the key properties of 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one?
2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 370.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methyl-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 6623726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).