4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid

C12H14N2O2S — CID 80730496

IUPAC4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCc1nccn1Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C12H14N2O2S/c1-3-11-13-4-5-14(11)7-9-6-10(12(15)16)17-8(9)2/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyCQMZMSGXPHALNN-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.56
Rot. Bonds4

About 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid

4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80730496) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80730496
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCc1nccn1Cc1cc(C(=O)O)sc1C
InChIInChI=1S/C12H14N2O2S/c1-3-11-13-4-5-14(11)7-9-6-10(12(15)16)17-8(9)2/h4-6H,3,7H2,1-2H3,(H,15,16)
InChIKeyCQMZMSGXPHALNN-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid (CID 80730496) is 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid is CCc1nccn1Cc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is CQMZMSGXPHALNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-3-11-13-4-5-14(11)7-9-6-10(12(15)16)17-8(9)2/h4-6H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylimidazol-1-yl)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).