2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid

C15H18N2O2S — CID 59570496

IUPAC2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN(C(C(=O)O)c2ccc3sccc3c2)CC1
InChIInChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)14(15(18)19)12-2-3-13-11(10-12)4-9-20-13/h2-4,9-10,14H,5-8H2,1H3,(H,18,19)
InChIKeyBFMULGLBYUDUCP-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.27
Rot. Bonds3

About 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid

2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid (PubChem CID 59570496) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
PubChem CID59570496
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
SMILESCN1CCN(C(C(=O)O)c2ccc3sccc3c2)CC1
InChIInChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)14(15(18)19)12-2-3-13-11(10-12)4-9-20-13/h2-4,9-10,14H,5-8H2,1H3,(H,18,19)
InChIKeyBFMULGLBYUDUCP-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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Related Compounds

2-(3-bromothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 115381023
2-(4-cyclopropylphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 79980662
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 59570503
2-(3-chloro-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 83979811
dimethyl 2-(1-benzothiophen-5-yl)propanedioate
CID 166823903
2-(4-methylpiperazin-1-yl)-2-(4-pentoxyphenyl)acetic acid
CID 83978656
3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 135118356
2-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 112540416
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
CID 97191408
2-piperidin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetic acid
CID 82093557
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
2-(1-benzothiophen-5-yl)-2-oxoacetamide
CID 144811555

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid (CID 59570496) is 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid is CN1CCN(C(C(=O)O)c2ccc3sccc3c2)CC1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
The InChIKey is BFMULGLBYUDUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)14(15(18)19)12-2-3-13-11(10-12)4-9-20-13/h2-4,9-10,14H,5-8H2,1H3,(H,18,19).
What are the key properties of 2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid?
2-(1-benzothiophen-5-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-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 59570496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).