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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Related Compounds

2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 72919090
(2S)-2-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 97200415
2-(4-methoxycarbonylpiperidin-1-yl)-2-thiophen-3-ylacetic acid
CID 84749119
(2S)-2-thiophen-3-yl-2-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]acetic acid
CID 97205655
2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 72862528
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 97135003
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)acetic acid
CID 75365752
(2S)-2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid
CID 97135011
2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 110452691
(2S)-2-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)acetic acid
CID 97135036
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 138003611
2-(4-cyclopropylsulfonylpiperazin-1-yl)-2-thiophen-3-ylacetic acid
CID 136555489

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).