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

C18H22N2O3S — CID 72919090

IUPAC2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCOc1ccccc1CN1CCN(C(C(=O)O)c2ccsc2)CC1
InChIInChI=1S/C18H22N2O3S/c1-23-16-5-3-2-4-14(16)12-19-7-9-20(10-8-19)17(18(21)22)15-6-11-24-13-15/h2-6,11,13,17H,7-10,12H2,1H3,(H,21,22)
InChIKeyBORKNGVGZCVPBI-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.70
Rot. Bonds6

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

2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid (PubChem CID 72919090) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
PubChem CID72919090
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid
SMILESCOc1ccccc1CN1CCN(C(C(=O)O)c2ccsc2)CC1
InChIInChI=1S/C18H22N2O3S/c1-23-16-5-3-2-4-14(16)12-19-7-9-20(10-8-19)17(18(21)22)15-6-11-24-13-15/h2-6,11,13,17H,7-10,12H2,1H3,(H,21,22)
InChIKeyBORKNGVGZCVPBI-UHFFFAOYSA-N
XLogP2.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,4-dimethylphenyl)-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetic acid
CID 97209526
2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-2-thiophen-3-ylacetic acid
CID 167743043
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17384967
4-[(2-methoxyphenyl)methyl]-N-[(1R)-1-thiophen-2-ylethyl]piperazine-1-carboxamide
CID 124606187
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
CID 72864642
(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
CID 97272990
2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119876135
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid?
The IUPAC name of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid (CID 72919090) is 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid?
The canonical SMILES for 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid is COc1ccccc1CN1CCN(C(C(=O)O)c2ccsc2)CC1.
What is the InChIKey of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid?
The InChIKey is BORKNGVGZCVPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-16-5-3-2-4-14(16)12-19-7-9-20(10-8-19)17(18(21)22)15-6-11-24-13-15/h2-6,11,13,17H,7-10,12H2,1H3,(H,21,22).
What are the key properties of 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid?
2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid has a molecular weight of 346.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 72919090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).