(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C23H25ClN2O3S — CID 70041240

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1nc(CO)c(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN2O3S/c1-2-3-10-22-25-20(15-27)21(26(22)14-16-7-4-5-9-19(16)24)13-17(23(28)29)12-18-8-6-11-30-18/h4-9,11,13,27H,2-3,10,12,14-15H2,1H3,(H,28,29)/b17-13+
InChIKeyRDEFTRRLXNOBQP-GHRIWEEISA-N
MW444.98 g/mol
LogP5.19
Rot. Bonds10

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 70041240) has the molecular formula C23H25ClN2O3S and a molecular weight of 444.98 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID70041240
Molecular FormulaC23H25ClN2O3S
Molecular Weight444.98 g/mol
Exact Mass444.13
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1nc(CO)c(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C23H25ClN2O3S/c1-2-3-10-22-25-20(15-27)21(26(22)14-16-7-4-5-9-19(16)24)13-17(23(28)29)12-18-8-6-11-30-18/h4-9,11,13,27H,2-3,10,12,14-15H2,1H3,(H,28,29)/b17-13+
InChIKeyRDEFTRRLXNOBQP-GHRIWEEISA-N
XLogP5.19
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
CID 142629939
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
2-butyl-1-[(2-chlorophenyl)methyl]-5-[(E)-2-(2H-tetrazol-5-yl)-3-thiophen-2-ylprop-1-enyl]imidazole-4-carbaldehyde
CID 86746474
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
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-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
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-[3-[(2-chlorophenyl)methyl]-2-cyclohexylsulfanylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 19780288
methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 86747096
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 70041240) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)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]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1nc(CO)c(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is RDEFTRRLXNOBQP-GHRIWEEISA-N. The full InChI is InChI=1S/C23H25ClN2O3S/c1-2-3-10-22-25-20(15-27)21(26(22)14-16-7-4-5-9-19(16)24)13-17(23(28)29)12-18-8-6-11-30-18/h4-9,11,13,27H,2-3,10,12,14-15H2,1H3,(H,28,29)/b17-13+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 444.98 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 70041240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).