2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid

C17H19FN2O3S — CID 167743043

IUPAC2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCOc1cc(N2CCN(C(C(=O)O)c3ccsc3)CC2)ccc1F
InChIInChI=1S/C17H19FN2O3S/c1-23-15-10-13(2-3-14(15)18)19-5-7-20(8-6-19)16(17(21)22)12-4-9-24-11-12/h2-4,9-11,16H,5-8H2,1H3,(H,21,22)
InChIKeyMYGQUYISAVHQHH-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid

2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 167743043) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID167743043
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCOc1cc(N2CCN(C(C(=O)O)c3ccsc3)CC2)ccc1F
InChIInChI=1S/C17H19FN2O3S/c1-23-15-10-13(2-3-14(15)18)19-5-7-20(8-6-19)16(17(21)22)12-4-9-24-11-12/h2-4,9-11,16H,5-8H2,1H3,(H,21,22)
InChIKeyMYGQUYISAVHQHH-UHFFFAOYSA-N
XLogP2.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid (CID 167743043) is 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid is COc1cc(N2CCN(C(C(=O)O)c3ccsc3)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is MYGQUYISAVHQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-23-15-10-13(2-3-14(15)18)19-5-7-20(8-6-19)16(17(21)22)12-4-9-24-11-12/h2-4,9-11,16H,5-8H2,1H3,(H,21,22).
What are the key properties of 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid?
2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 350.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 167743043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).