[5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid

C13H17BN2O2S — CID 23655684

IUPAC[5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(CN3CCNCC3)ccc2s1
InChIInChI=1S/C13H17BN2O2S/c17-14(18)13-8-11-7-10(1-2-12(11)19-13)9-16-5-3-15-4-6-16/h1-2,7-8,15,17-18H,3-6,9H2
InChIKeyAKBSFHBVPHVWIW-UHFFFAOYSA-N
MW276.17 g/mol
LogP-0.01
Rot. Bonds3

About [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid

[5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655684) has the molecular formula C13H17BN2O2S and a molecular weight of 276.17 g/mol. Its IUPAC name is [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid
PubChem CID23655684
Molecular FormulaC13H17BN2O2S
Molecular Weight276.17 g/mol
Exact Mass276.11
IUPAC Name[5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(CN3CCNCC3)ccc2s1
InChIInChI=1S/C13H17BN2O2S/c17-14(18)13-8-11-7-10(1-2-12(11)19-13)9-16-5-3-15-4-6-16/h1-2,7-8,15,17-18H,3-6,9H2
InChIKeyAKBSFHBVPHVWIW-UHFFFAOYSA-N
XLogP-0.01
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid (CID 23655684) is [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid is OB(O)c1cc2cc(CN3CCNCC3)ccc2s1.
What is the InChIKey of [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
The InChIKey is AKBSFHBVPHVWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2S/c17-14(18)13-8-11-7-10(1-2-12(11)19-13)9-16-5-3-15-4-6-16/h1-2,7-8,15,17-18H,3-6,9H2.
What are the key properties of [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
[5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid has a molecular weight of 276.17 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(piperazin-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).