2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde

C23H23ClN6OS — CID 86746474

IUPAC2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(C=O)c(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C23H23ClN6OS/c1-2-3-10-22-25-20(15-31)21(30(22)14-16-7-4-5-9-19(16)24)13-17(23-26-28-29-27-23)12-18-8-6-11-32-18/h4-9,11,13,15H,2-3,10,12,14H2,1H3,(H,26,27,28,29)/b17-13+
InChIKeyZEUGBMJSWLIWFO-GHRIWEEISA-N
MW467.00 g/mol
LogP5.10
Rot. Bonds10

About 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde

2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde (PubChem CID 86746474) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde
PubChem CID86746474
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC Name2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde
SMILESCCCCc1nc(C=O)c(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl
InChIInChI=1S/C23H23ClN6OS/c1-2-3-10-22-25-20(15-31)21(30(22)14-16-7-4-5-9-19(16)24)13-17(23-26-28-29-27-23)12-18-8-6-11-32-18/h4-9,11,13,15H,2-3,10,12,14H2,1H3,(H,26,27,28,29)/b17-13+
InChIKeyZEUGBMJSWLIWFO-GHRIWEEISA-N
XLogP5.10
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[(2-chlorophenyl)methyl]-N,N-dimethyl-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carboxamide
CID 67834604
2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol
CID 54396273
5-[(E)-1-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833640
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 70041240
5-[(E)-1-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833531
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893140
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
CID 142629939
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde;[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 167599021
2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde
CID 54125774
5-[(E)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833616
5-[(Z)-1-[2-butyl-3-[(2-nitrophenyl)methyl]imidazol-4-yl]-3-thiophen-3-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833618

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde?
The IUPAC name of 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde (CID 86746474) is 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde?
The canonical SMILES for 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde is CCCCc1nc(C=O)c(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1Cl.
What is the InChIKey of 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde?
The InChIKey is ZEUGBMJSWLIWFO-GHRIWEEISA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-2-3-10-22-25-20(15-31)21(30(22)14-16-7-4-5-9-19(16)24)13-17(23-26-28-29-27-23)12-18-8-6-11-32-18/h4-9,11,13,15H,2-3,10,12,14H2,1H3,(H,26,27,28,29)/b17-13+.
What are the key properties of 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde?
2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde has a molecular weight of 467.00 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 86746474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).