2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid

C14H16N2O2S — CID 62699815

IUPAC2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid
SMILESO=C(O)C(c1csc2ccccc12)N1CCNCC1
InChIInChI=1S/C14H16N2O2S/c17-14(18)13(16-7-5-15-6-8-16)11-9-19-12-4-2-1-3-10(11)12/h1-4,9,13,15H,5-8H2,(H,17,18)
InChIKeyOZSYOLFWXXTKQM-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.93
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid

2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid (PubChem CID 62699815) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid
PubChem CID62699815
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid
SMILESO=C(O)C(c1csc2ccccc12)N1CCNCC1
InChIInChI=1S/C14H16N2O2S/c17-14(18)13(16-7-5-15-6-8-16)11-9-19-12-4-2-1-3-10(11)12/h1-4,9,13,15H,5-8H2,(H,17,18)
InChIKeyOZSYOLFWXXTKQM-UHFFFAOYSA-N
XLogP1.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid (CID 62699815) is 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid is O=C(O)C(c1csc2ccccc12)N1CCNCC1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid?
The InChIKey is OZSYOLFWXXTKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-14(18)13(16-7-5-15-6-8-16)11-9-19-12-4-2-1-3-10(11)12/h1-4,9,13,15H,5-8H2,(H,17,18).
What are the key properties of 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid?
2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid has a molecular weight of 276.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-piperazin-1-ylacetic acid is sourced from PubChem (CID 62699815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).