2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride

C15H19ClN2O2S — CID 68722389

IUPAC2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride
SMILESCN1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1.Cl
InChIInChI=1S/C15H18N2O2S.ClH/c1-16-6-8-17(9-7-16)14(15(18)19)13-10-11-4-2-3-5-12(11)20-13;/h2-5,10,14H,6-9H2,1H3,(H,18,19);1H
InChIKeyHTILZYPKCDEMHO-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.70
Rot. Bonds3

About 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride

2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride (PubChem CID 68722389) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride
PubChem CID68722389
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride
SMILESCN1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1.Cl
InChIInChI=1S/C15H18N2O2S.ClH/c1-16-6-8-17(9-7-16)14(15(18)19)13-10-11-4-2-3-5-12(11)20-13;/h2-5,10,14H,6-9H2,1H3,(H,18,19);1H
InChIKeyHTILZYPKCDEMHO-UHFFFAOYSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride (CID 68722389) is 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride is CN1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1.Cl.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
The InChIKey is HTILZYPKCDEMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S.ClH/c1-16-6-8-17(9-7-16)14(15(18)19)13-10-11-4-2-3-5-12(11)20-13;/h2-5,10,14H,6-9H2,1H3,(H,18,19);1H.
What are the key properties of 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride?
2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride has a molecular weight of 326.85 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid;hydrochloride is sourced from PubChem (CID 68722389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).