3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid

C10H9ClN2O2S — CID 65172957

IUPAC3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ccc(Cl)s1
InChIInChI=1S/C10H9ClN2O2S/c1-6-12-4-8(10(14)15)13(6)5-7-2-3-9(11)16-7/h2-4H,5H2,1H3,(H,14,15)
InChIKeyXNWBJCHRDXBLTD-UHFFFAOYSA-N
MW256.71 g/mol
LogP2.65
Rot. Bonds3

About 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid

3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 65172957) has the molecular formula C10H9ClN2O2S and a molecular weight of 256.71 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
PubChem CID65172957
Molecular FormulaC10H9ClN2O2S
Molecular Weight256.71 g/mol
Exact Mass256.01
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCc1ncc(C(=O)O)n1Cc1ccc(Cl)s1
InChIInChI=1S/C10H9ClN2O2S/c1-6-12-4-8(10(14)15)13(6)5-7-2-3-9(11)16-7/h2-4H,5H2,1H3,(H,14,15)
InChIKeyXNWBJCHRDXBLTD-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
methyl 3-[(5-bromothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylate
CID 65171109
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazole-4-carboxylic acid
CID 65173008
N-[[3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazol-4-yl]methyl]cyclopropanamine
CID 65171718
3-[(3,5-difluorophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 105404263
2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 65172647
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65172849
2-methyl-3-[(3-methylimidazol-4-yl)methyl]imidazole-4-carboxylic acid
CID 66139740
3-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173009
3-dodecyl-2-methylimidazole-4-carboxylic acid
CID 65173160
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-pyridin-2-ylimidazole-4-carboxylic acid
CID 69112497

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid (CID 65172957) is 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid is Cc1ncc(C(=O)O)n1Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is XNWBJCHRDXBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2S/c1-6-12-4-8(10(14)15)13(6)5-7-2-3-9(11)16-7/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid?
3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 256.71 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 65172957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).