4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid

C23H24N6O2S — CID 14952893

IUPAC4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(29(21)15-16-7-9-17(10-8-16)23(30)31)12-18(22-25-27-28-26-22)13-20-5-4-11-32-20/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+
InChIKeyCQLSGOAAAQCWSV-LDADJPATSA-N
MW448.55 g/mol
LogP4.33
Rot. Bonds10

About 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952893) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID14952893
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(29(21)15-16-7-9-17(10-8-16)23(30)31)12-18(22-25-27-28-26-22)13-20-5-4-11-32-20/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+
InChIKeyCQLSGOAAAQCWSV-LDADJPATSA-N
XLogP4.33
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid (CID 14952893) is 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is CQLSGOAAAQCWSV-LDADJPATSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-2-3-6-21-24-14-19(29(21)15-16-7-9-17(10-8-16)23(30)31)12-18(22-25-27-28-26-22)13-20-5-4-11-32-20/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,30,31)(H,25,26,27,28)/b18-12+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 448.55 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).