methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate

C28H38N2O2S — CID 19936747

IUPACmethyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OC)n1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38N2O2S/c1-3-4-7-26-29-19-24(14-23(27(31)32-2)15-25-6-5-10-33-25)30(26)9-8-28-16-20-11-21(17-28)13-22(12-20)18-28/h5-6,10,14,19-22H,3-4,7-9,11-13,15-18H2,1-2H3/b23-14+
InChIKeyKJYIQVIUXNEYRY-OEAKJJBVSA-N
MW466.69 g/mol
LogP6.69
Rot. Bonds10

About methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate

methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (PubChem CID 19936747) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
PubChem CID19936747
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Namemethyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OC)n1CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38N2O2S/c1-3-4-7-26-29-19-24(14-23(27(31)32-2)15-25-6-5-10-33-25)30(26)9-8-28-16-20-11-21(17-28)13-22(12-20)18-28/h5-6,10,14,19-22H,3-4,7-9,11-13,15-18H2,1-2H3/b23-14+
InChIKeyKJYIQVIUXNEYRY-OEAKJJBVSA-N
XLogP6.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 54360833
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780324
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
4-[[2-butyl-5-[(E)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 10368774
2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]-dideuteriomethyl]-2,3,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 119090982
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
2-(dihydroxyamino)oxyethylsulfanylmethyl 4-[[2-butyl-5-[(E)-3-[2-[2-(dihydroxyamino)oxyethylsulfanyl]ethoxy]-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoate
CID 89302003
methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
CID 10341627
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)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (CID 19936747) is methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)OC)n1CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The InChIKey is KJYIQVIUXNEYRY-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-3-4-7-26-29-19-24(14-23(27(31)32-2)15-25-6-5-10-33-25)30(26)9-8-28-16-20-11-21(17-28)13-22(12-20)18-28/h5-6,10,14,19-22H,3-4,7-9,11-13,15-18H2,1-2H3/b23-14+.
What are the key properties of methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate has a molecular weight of 466.69 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 19936747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).