3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C20H22N4O3S2 — CID 20923028

IUPAC3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)c(C)c1
InChIInChI=1S/C20H22N4O3S2/c1-14-3-5-17(15(2)13-14)23-9-11-24(12-10-23)29(26,27)20-8-6-18(28-20)16-4-7-19(25)22-21-16/h3-8,13H,9-12H2,1-2H3,(H,22,25)
InChIKeyMXDPFGWBZXCDEE-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.63
Rot. Bonds4

About 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20923028) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20923028
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)c(C)c1
InChIInChI=1S/C20H22N4O3S2/c1-14-3-5-17(15(2)13-14)23-9-11-24(12-10-23)29(26,27)20-8-6-18(28-20)16-4-7-19(25)22-21-16/h3-8,13H,9-12H2,1-2H3,(H,22,25)
InChIKeyMXDPFGWBZXCDEE-UHFFFAOYSA-N
XLogP2.63
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20923028) is 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is Cc1ccc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)CC2)c(C)c1.
What is the InChIKey of 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is MXDPFGWBZXCDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-14-3-5-17(15(2)13-14)23-9-11-24(12-10-23)29(26,27)20-8-6-18(28-20)16-4-7-19(25)22-21-16/h3-8,13H,9-12H2,1-2H3,(H,22,25).
What are the key properties of 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 430.56 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2,4-dimethylphenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20923028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).