4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid

C16H20N2O2S — CID 57323023

IUPAC4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid
SMILESCCCN1CCN(c2cccc3sc(C(=O)O)cc23)CC1
InChIInChI=1S/C16H20N2O2S/c1-2-6-17-7-9-18(10-8-17)13-4-3-5-14-12(13)11-15(21-14)16(19)20/h3-5,11H,2,6-10H2,1H3,(H,19,20)
InChIKeyIFVIGQGOKDXIKV-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.13
Rot. Bonds4

About 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid

4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid (PubChem CID 57323023) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid
PubChem CID57323023
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid
SMILESCCCN1CCN(c2cccc3sc(C(=O)O)cc23)CC1
InChIInChI=1S/C16H20N2O2S/c1-2-6-17-7-9-18(10-8-17)13-4-3-5-14-12(13)11-15(21-14)16(19)20/h3-5,11H,2,6-10H2,1H3,(H,19,20)
InChIKeyIFVIGQGOKDXIKV-UHFFFAOYSA-N
XLogP3.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 67619262
1-[2-fluoro-3-(4-propylpiperazin-1-yl)phenyl]ethanone
CID 67532992
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
CID 141457591
(E)-3-[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]prop-2-en-1-ol
CID 19919637
[4-[4-(2-phenylethyl)piperazin-1-yl]-1-benzothiophen-2-yl]methanamine;dihydrochloride
CID 19919596
1-naphthalen-1-yl-4-pentylpiperazine
CID 20649330
2-acetyl-6-(4-propylpiperazin-1-yl)benzonitrile
CID 67532630
2-nitro-3-(4-propylpiperazin-1-yl)aniline
CID 80756430
4-piperazin-1-yl-N-pyridin-2-yl-1-benzothiophene-2-carboxamide
CID 166360667
1-[2-(4-propylpiperazin-1-yl)phenyl]ethanol
CID 43510167
4-(4-propylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoic acid
CID 46285334
4-(4-propylpiperazin-1-yl)-3-sulfamoylbenzoic acid
CID 21430463

Frequently Asked Questions

What is the IUPAC name of 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid (CID 57323023) is 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid is CCCN1CCN(c2cccc3sc(C(=O)O)cc23)CC1.
What is the InChIKey of 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is IFVIGQGOKDXIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-6-17-7-9-18(10-8-17)13-4-3-5-14-12(13)11-15(21-14)16(19)20/h3-5,11H,2,6-10H2,1H3,(H,19,20).
What are the key properties of 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid?
4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylpiperazin-1-yl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 57323023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).