3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid

C13H20N2O2S — CID 63639065

IUPAC3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCN1CCN(Cc2ccsc2C(=O)O)CC1(C)C
InChIInChI=1S/C13H20N2O2S/c1-13(2)9-15(6-5-14(13)3)8-10-4-7-18-11(10)12(16)17/h4,7H,5-6,8-9H2,1-3H3,(H,16,17)
InChIKeyGRWYMRJAEZBUKN-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.97
Rot. Bonds3

About 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639065) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639065
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCN1CCN(Cc2ccsc2C(=O)O)CC1(C)C
InChIInChI=1S/C13H20N2O2S/c1-13(2)9-15(6-5-14(13)3)8-10-4-7-18-11(10)12(16)17/h4,7H,5-6,8-9H2,1-3H3,(H,16,17)
InChIKeyGRWYMRJAEZBUKN-UHFFFAOYSA-N
XLogP1.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 55246853
3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 107393456
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640940
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 114485540
5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63610264
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 98566283
3-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641091
3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639899
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-(pyrrol-1-ylmethyl)thiophene-2-carboxylic acid
CID 14910436
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639065) is 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid is CN1CCN(Cc2ccsc2C(=O)O)CC1(C)C.
What is the InChIKey of 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is GRWYMRJAEZBUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2)9-15(6-5-14(13)3)8-10-4-7-18-11(10)12(16)17/h4,7H,5-6,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).