4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid

C12H12N2O2S — CID 175854636

IUPAC4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid
SMILESCc1scc(-n2cnc(C3CC3)c2)c1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-7-11(12(15)16)10(5-17-7)14-4-9(13-6-14)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,15,16)
InChIKeyIVTKTQNEBBWFOY-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.82
Rot. Bonds3

About 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid

4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid (PubChem CID 175854636) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid
PubChem CID175854636
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid
SMILESCc1scc(-n2cnc(C3CC3)c2)c1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-7-11(12(15)16)10(5-17-7)14-4-9(13-6-14)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,15,16)
InChIKeyIVTKTQNEBBWFOY-UHFFFAOYSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid (CID 175854636) is 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid is Cc1scc(-n2cnc(C3CC3)c2)c1C(=O)O.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid?
The InChIKey is IVTKTQNEBBWFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-11(12(15)16)10(5-17-7)14-4-9(13-6-14)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,15,16).
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid?
4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-2-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 175854636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).