3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid

C15H18N2O2S — CID 117171010

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCN(Cc2csc3cccc(C(=O)O)c23)CC1
InChIInChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)9-11-10-20-13-4-2-3-12(14(11)13)15(18)19/h2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyFYJYKZXWHWSHBG-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.35
Rot. Bonds3

About 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid

3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid (PubChem CID 117171010) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
PubChem CID117171010
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
SMILESCN1CCN(Cc2csc3cccc(C(=O)O)c23)CC1
InChIInChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)9-11-10-20-13-4-2-3-12(14(11)13)15(18)19/h2-4,10H,5-9H2,1H3,(H,18,19)
InChIKeyFYJYKZXWHWSHBG-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid (CID 117171010) is 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid is CN1CCN(Cc2csc3cccc(C(=O)O)c23)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid?
The InChIKey is FYJYKZXWHWSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-16-5-7-17(8-6-16)9-11-10-20-13-4-2-3-12(14(11)13)15(18)19/h2-4,10H,5-9H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid?
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid is sourced from PubChem (CID 117171010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).