1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid

C9H8N2O2S — CID 131025583

IUPAC1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1Cc1ccsc1
InChIInChI=1S/C9H8N2O2S/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)
InChIKeyNKVHFZAVHWAVCA-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.69
Rot. Bonds3

About 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid

1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid (PubChem CID 131025583) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid
PubChem CID131025583
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid
SMILESO=C(O)c1nccn1Cc1ccsc1
InChIInChI=1S/C9H8N2O2S/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13)
InChIKeyNKVHFZAVHWAVCA-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid?
The IUPAC name of 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid (CID 131025583) is 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid.
What is the SMILES notation for 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid?
The canonical SMILES for 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid is O=C(O)c1nccn1Cc1ccsc1.
What is the InChIKey of 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid?
The InChIKey is NKVHFZAVHWAVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-9(13)8-10-2-3-11(8)5-7-1-4-14-6-7/h1-4,6H,5H2,(H,12,13).
What are the key properties of 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid?
1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid has a molecular weight of 208.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-3-ylmethyl)imidazole-2-carboxylic acid is sourced from PubChem (CID 131025583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).