methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate

C24H28N2O3S — CID 54360833

IUPACmethyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1ncc(C=C(Cc2cccs2)C(=O)OC)n1Cc1ccccc1OC
InChIInChI=1S/C24H28N2O3S/c1-4-5-12-23-25-16-20(26(23)17-18-9-6-7-11-22(18)28-2)14-19(24(27)29-3)15-21-10-8-13-30-21/h6-11,13-14,16H,4-5,12,15,17H2,1-3H3
InChIKeyUMJDOAISFXNWIK-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.14
Rot. Bonds10

About methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate

methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (PubChem CID 54360833) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
PubChem CID54360833
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Namemethyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
SMILESCCCCc1ncc(C=C(Cc2cccs2)C(=O)OC)n1Cc1ccccc1OC
InChIInChI=1S/C24H28N2O3S/c1-4-5-12-23-25-16-20(26(23)17-18-9-6-7-11-22(18)28-2)14-19(24(27)29-3)15-21-10-8-13-30-21/h6-11,13-14,16H,4-5,12,15,17H2,1-3H3
InChIKeyUMJDOAISFXNWIK-UHFFFAOYSA-N
XLogP5.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
5-[(E)-1-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 67833640
methyl (E)-3-[3-[2-(1-adamantyl)ethyl]-2-butylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate
CID 19936747
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)-3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 10368774
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780324
methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 10254698
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
2-[[2-butyl-5-[2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenol
CID 54396273
methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
CID 10341627
(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 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The IUPAC name of methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate (CID 54360833) is methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The canonical SMILES for methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is CCCCc1ncc(C=C(Cc2cccs2)C(=O)OC)n1Cc1ccccc1OC.
What is the InChIKey of methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
The InChIKey is UMJDOAISFXNWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-4-5-12-23-25-16-20(26(23)17-18-9-6-7-11-22(18)28-2)14-19(24(27)29-3)15-21-10-8-13-30-21/h6-11,13-14,16H,4-5,12,15,17H2,1-3H3.
What are the key properties of methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate?
methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate has a molecular weight of 424.57 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoate is sourced from PubChem (CID 54360833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).