4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid

C23H26N2O5S — CID 162623757

IUPAC4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(O)C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O5S/c1-2-3-6-20-24-13-19(21(26)18(23(29)30)12-17-5-4-11-31-17)25(20)14-15-7-9-16(10-8-15)22(27)28/h4-5,7-11,13,18,21,26H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyYYJWMESPYHWYJV-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.01
Rot. Bonds11

About 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 162623757) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID162623757
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C(O)C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26N2O5S/c1-2-3-6-20-24-13-19(21(26)18(23(29)30)12-17-5-4-11-31-17)25(20)14-15-7-9-16(10-8-15)22(27)28/h4-5,7-11,13,18,21,26H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyYYJWMESPYHWYJV-UHFFFAOYSA-N
XLogP4.01
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
CID 67795503
3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
CID 86746551
4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
CID 143021647
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
2-(acetyloxymethyl)-3-thiophen-2-ylpropanoic acid;4-[(5-butyl-2,3-dimethylpyrrol-1-yl)methyl]benzoic acid
CID 70056275
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
4-[[2-butyl-5-[[(2R)-4-(hydroxyamino)-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218864
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
4-[[2-butyl-5-[hydroxycarbamoyl-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]imidazol-1-yl]methyl]benzoic acid
CID 87218990
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid (CID 162623757) is 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(C(O)C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is YYJWMESPYHWYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-2-3-6-20-24-13-19(21(26)18(23(29)30)12-17-5-4-11-31-17)25(20)14-15-7-9-16(10-8-15)22(27)28/h4-5,7-11,13,18,21,26H,2-3,6,12,14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 442.54 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 162623757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).