5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid

C13H20N2O2S — CID 63610264

IUPAC5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)s2)CC1(C)C
InChIInChI=1S/C13H20N2O2S/c1-13(2)9-15(7-6-14(13)3)8-10-4-5-11(18-10)12(16)17/h4-5H,6-9H2,1-3H3,(H,16,17)
InChIKeyMMKZVXTUOUEBFL-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.97
Rot. Bonds3

About 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid

5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63610264) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63610264
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)s2)CC1(C)C
InChIInChI=1S/C13H20N2O2S/c1-13(2)9-15(7-6-14(13)3)8-10-4-5-11(18-10)12(16)17/h4-5H,6-9H2,1-3H3,(H,16,17)
InChIKeyMMKZVXTUOUEBFL-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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Frequently Asked Questions

What is the IUPAC name of 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63610264) is 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid is CN1CCN(Cc2ccc(C(=O)O)s2)CC1(C)C.
What is the InChIKey of 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is MMKZVXTUOUEBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(2)9-15(7-6-14(13)3)8-10-4-5-11(18-10)12(16)17/h4-5H,6-9H2,1-3H3,(H,16,17).
What are the key properties of 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(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 5-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63610264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).