2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol

C22H24N6OS — CID 54396273

IUPAC2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol
SMILESCCCCc1ncc(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1O
InChIInChI=1S/C22H24N6OS/c1-2-3-10-21-23-14-18(28(21)15-16-7-4-5-9-20(16)29)12-17(22-24-26-27-25-22)13-19-8-6-11-30-19/h4-9,11-12,14,29H,2-3,10,13,15H2,1H3,(H,24,25,26,27)
InChIKeyVKEQGALJQXXUED-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.34
Rot. Bonds9

About 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol

2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol (PubChem CID 54396273) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol
PubChem CID54396273
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol
SMILESCCCCc1ncc(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1O
InChIInChI=1S/C22H24N6OS/c1-2-3-10-21-23-14-18(28(21)15-16-7-4-5-9-20(16)29)12-17(22-24-26-27-25-22)13-19-8-6-11-30-19/h4-9,11-12,14,29H,2-3,10,13,15H2,1H3,(H,24,25,26,27)
InChIKeyVKEQGALJQXXUED-UHFFFAOYSA-N
XLogP4.34
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-1-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833640
5-[(E)-1-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833531
2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde
CID 86746474
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
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833
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-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol?
The IUPAC name of 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol (CID 54396273) is 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol?
The canonical SMILES for 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol is CCCCc1ncc(C=C(Cc2cccs2)c2nn[nH]n2)n1Cc1ccccc1O.
What is the InChIKey of 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol?
The InChIKey is VKEQGALJQXXUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-2-3-10-21-23-14-18(28(21)15-16-7-4-5-9-20(16)29)12-17(22-24-26-27-25-22)13-19-8-6-11-30-19/h4-9,11-12,14,29H,2-3,10,13,15H2,1H3,(H,24,25,26,27).
What are the key properties of 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol?
2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol has a molecular weight of 420.54 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol is sourced from PubChem (CID 54396273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).