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

C15H18N2O2S — CID 59570448

IUPAC2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C15H18N2O2S/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)
InChIKeyGNIGVDOZJKYRIY-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.27
Rot. Bonds3

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

2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid (PubChem CID 59570448) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
PubChem CID59570448
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C15H18N2O2S/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)
InChIKeyGNIGVDOZJKYRIY-UHFFFAOYSA-N
XLogP2.27
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.27
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?
The IUPAC name of 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid (CID 59570448) is 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid is CN1CCN(C(C(=O)O)c2cc3ccccc3s2)CC1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The InChIKey is GNIGVDOZJKYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/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).
What are the key properties of 2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
2-(1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid has a molecular weight of 290.39 g/mol, XLogP of 2.27, 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 is sourced from PubChem (CID 59570448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).