3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid

C15H12N2O2S — CID 6539904

IUPAC3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIInChI=1S/C15H12N2O2S/c18-15(19)12-3-1-2-11(6-12)7-17-8-14(16-10-17)13-4-5-20-9-13/h1-6,8-10H,7H2,(H,18,19)
InChIKeyAPQUMFPQSGGSDH-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.36
Rot. Bonds4

About 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid

3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid (PubChem CID 6539904) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid
PubChem CID6539904
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc(-c3ccsc3)c2)c1
InChIInChI=1S/C15H12N2O2S/c18-15(19)12-3-1-2-11(6-12)7-17-8-14(16-10-17)13-4-5-20-9-13/h1-6,8-10H,7H2,(H,18,19)
InChIKeyAPQUMFPQSGGSDH-UHFFFAOYSA-N
XLogP3.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid (CID 6539904) is 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2cnc(-c3ccsc3)c2)c1.
What is the InChIKey of 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is APQUMFPQSGGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-15(19)12-3-1-2-11(6-12)7-17-8-14(16-10-17)13-4-5-20-9-13/h1-6,8-10H,7H2,(H,18,19).
What are the key properties of 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid?
3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-thiophen-3-ylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 6539904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).