2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid

C18H22N2O2S — CID 91123809

IUPAC2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid
SMILESCN1CCN(C(Cc2ccccc2)(C(=O)O)c2cccs2)CC1
InChIInChI=1S/C18H22N2O2S/c1-19-9-11-20(12-10-19)18(17(21)22,16-8-5-13-23-16)14-15-6-3-2-4-7-15/h2-8,13H,9-12,14H2,1H3,(H,21,22)
InChIKeyWPYOCBRQFSHTPR-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid

2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid (PubChem CID 91123809) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid
PubChem CID91123809
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid
SMILESCN1CCN(C(Cc2ccccc2)(C(=O)O)c2cccs2)CC1
InChIInChI=1S/C18H22N2O2S/c1-19-9-11-20(12-10-19)18(17(21)22,16-8-5-13-23-16)14-15-6-3-2-4-7-15/h2-8,13H,9-12,14H2,1H3,(H,21,22)
InChIKeyWPYOCBRQFSHTPR-UHFFFAOYSA-N
XLogP2.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid (CID 91123809) is 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid is CN1CCN(C(Cc2ccccc2)(C(=O)O)c2cccs2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid?
The InChIKey is WPYOCBRQFSHTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-19-9-11-20(12-10-19)18(17(21)22,16-8-5-13-23-16)14-15-6-3-2-4-7-15/h2-8,13H,9-12,14H2,1H3,(H,21,22).
What are the key properties of 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid?
2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid has a molecular weight of 330.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-3-phenyl-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 91123809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).