(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C22H23ClN2O2S — CID 10047444

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O2S/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12+
InChIKeySNEASOMYEIJPCK-SFQUDFHCSA-N
MW414.96 g/mol
LogP5.70
Rot. Bonds9

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 10047444) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID10047444
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O2S/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12+
InChIKeySNEASOMYEIJPCK-SFQUDFHCSA-N
XLogP5.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Eprosartan
CID 5281037
Eprosartan Mesylate
CID 5282474
4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-3-chloro-benzoic acid
CID 10321941
4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-2-chloro-benzoic acid
CID 14952924
(E)-3-[2-butyl-3-[(4-carbamoylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 14952932
(E)-3-[2-butyl-3-[[4-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 14952935
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-hexylimidazol-1-yl]methyl]benzoic acid
CID 14952951
4-[[2-butyl-5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 14952960
(E)-3-[2-butyl-3-[(2,3-dichlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 9824947
(E)-3-[2-n-butyl-1-{(2-chlorophenyl)methyl}-1H-imidazol-5-yl]-2-(4-pyridyl)methyl-2-propenoic acid
CID 9844411
(E)-3-[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 9866000
3-[2-Butyl-3-(2-chloro-benzyl)-3H-imidazol-4-yl]-2-(5-methyl-thiophen-2-ylmethyl)-acrylic acid
CID 9932352

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 10047444) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is SNEASOMYEIJPCK-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c1-2-3-10-21-24-14-18(25(21)15-16-7-4-5-9-20(16)23)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 414.96 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 10047444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).