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

C11H12N2O2S — CID 63378136

IUPAC5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ncn(Cc2ccc(C(=O)O)s2)c1C
InChIInChI=1S/C11H12N2O2S/c1-7-8(2)13(6-12-7)5-9-3-4-10(16-9)11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyJCDMBZJOXXXNOF-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.31
Rot. Bonds3

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

5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63378136) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63378136
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1ncn(Cc2ccc(C(=O)O)s2)c1C
InChIInChI=1S/C11H12N2O2S/c1-7-8(2)13(6-12-7)5-9-3-4-10(16-9)11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
InChIKeyJCDMBZJOXXXNOF-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 63378136) is 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid is Cc1ncn(Cc2ccc(C(=O)O)s2)c1C.
What is the InChIKey of 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is JCDMBZJOXXXNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-8(2)13(6-12-7)5-9-3-4-10(16-9)11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15).
What are the key properties of 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 236.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethylimidazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).