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

C25H28N2O4S — CID 54094939

IUPAC3-[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)
InChIKeyMWLOVODBTZIITL-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.87
Rot. Bonds12

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

3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 54094939) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID54094939
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name3-[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)
InChIKeyMWLOVODBTZIITL-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of 3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 54094939) is 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 3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 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 3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is MWLOVODBTZIITL-UHFFFAOYSA-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).
What are the key properties of 3-[2-butyl-3-[2-[4-(carboxymethyl)phenyl]ethyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
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 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 54094939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).