1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone

C18H22N2O2S2 — CID 11602979

IUPAC1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone
SMILESCN1CCN(C(=O)CS(=O)Cc2ccccc2-c2ccsc2)CC1
InChIInChI=1S/C18H22N2O2S2/c1-19-7-9-20(10-8-19)18(21)14-24(22)13-16-4-2-3-5-17(16)15-6-11-23-12-15/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeySMZMRIRQUATRPD-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.44
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone

1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone (PubChem CID 11602979) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone
PubChem CID11602979
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone
SMILESCN1CCN(C(=O)CS(=O)Cc2ccccc2-c2ccsc2)CC1
InChIInChI=1S/C18H22N2O2S2/c1-19-7-9-20(10-8-19)18(21)14-24(22)13-16-4-2-3-5-17(16)15-6-11-23-12-15/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeySMZMRIRQUATRPD-UHFFFAOYSA-N
XLogP2.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone (CID 11602979) is 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone is CN1CCN(C(=O)CS(=O)Cc2ccccc2-c2ccsc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone?
The InChIKey is SMZMRIRQUATRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-19-7-9-20(10-8-19)18(21)14-24(22)13-16-4-2-3-5-17(16)15-6-11-23-12-15/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone has a molecular weight of 362.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[(2-thiophen-3-ylphenyl)methylsulfinyl]ethanone is sourced from PubChem (CID 11602979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).