(E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C25H28N2O4S — CID 67884979

IUPAC(E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1CCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H28N2O4S/c1-2-3-6-23-26-17-21(15-20(25(30)31)16-22-5-4-13-32-22)27(23)12-11-18-7-9-19(10-8-18)14-24(28)29/h4-5,7-10,13,15,17H,2-3,6,11-12,14,16H2,1H3,(H,28,29)(H,30,31)/b20-15+
InChIKeyMWLOVODBTZIITL-HMMYKYKNSA-N
MW452.58 g/mol
LogP4.87
Rot. Bonds12

About (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 67884979) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID67884979
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1CCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H28N2O4S/c1-2-3-6-23-26-17-21(15-20(25(30)31)16-22-5-4-13-32-22)27(23)12-11-18-7-9-19(10-8-18)14-24(28)29/h4-5,7-10,13,15,17H,2-3,6,11-12,14,16H2,1H3,(H,28,29)(H,30,31)/b20-15+
InChIKeyMWLOVODBTZIITL-HMMYKYKNSA-N
XLogP4.87
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.87
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-[4-(carboxymethyl)phenyl]ethyl]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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 67884979) is (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1CCc1ccc(CC(=O)O)cc1.
What is the InChIKey of (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is MWLOVODBTZIITL-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-2-3-6-23-26-17-21(15-20(25(30)31)16-22-5-4-13-32-22)27(23)12-11-18-7-9-19(10-8-18)14-24(28)29/h4-5,7-10,13,15,17H,2-3,6,11-12,14,16H2,1H3,(H,28,29)(H,30,31)/b20-15+.
What are the key properties of (E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 452.58 g/mol, XLogP of 4.87, 12 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-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 67884979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).