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

C20H24N4O2S — CID 22514228

IUPAC4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCN(C)CC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H24N4O2S/c1-14-19-18(15-6-3-4-7-16(15)27-19)20(26)24(21-14)9-5-8-17(25)23-12-10-22(2)11-13-23/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyPHQHLYODCUMBKH-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.47
Rot. Bonds4

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

4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one (PubChem CID 22514228) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
PubChem CID22514228
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one
SMILESCc1nn(CCCC(=O)N2CCN(C)CC2)c(=O)c2c1sc1ccccc12
InChIInChI=1S/C20H24N4O2S/c1-14-19-18(15-6-3-4-7-16(15)27-19)20(26)24(21-14)9-5-8-17(25)23-12-10-22(2)11-13-23/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyPHQHLYODCUMBKH-UHFFFAOYSA-N
XLogP2.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The IUPAC name of 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one (CID 22514228) is 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one.
What is the SMILES notation for 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The canonical SMILES for 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one is Cc1nn(CCCC(=O)N2CCN(C)CC2)c(=O)c2c1sc1ccccc12.
What is the InChIKey of 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
The InChIKey is PHQHLYODCUMBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-19-18(15-6-3-4-7-16(15)27-19)20(26)24(21-14)9-5-8-17(25)23-12-10-22(2)11-13-23/h3-4,6-7H,5,8-13H2,1-2H3.
What are the key properties of 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one?
4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one has a molecular weight of 384.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-[1]benzothiolo[2,3-d]pyridazin-1-one is sourced from PubChem (CID 22514228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).