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

C24H26N2O4S — CID 14952931

IUPAC(E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-6-22-25-15-20(13-19(24(29)30)14-21-5-4-11-31-21)26(22)16-18-9-7-17(8-10-18)12-23(27)28/h4-5,7-11,13,15H,2-3,6,12,14,16H2,1H3,(H,27,28)(H,29,30)/b19-13+
InChIKeyQSZQAXSVUGDDNU-CPNJWEJPSA-N
MW438.55 g/mol
LogP4.67
Rot. Bonds11

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

(E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 14952931) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID14952931
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-2-3-6-22-25-15-20(13-19(24(29)30)14-21-5-4-11-31-21)26(22)16-18-9-7-17(8-10-18)12-23(27)28/h4-5,7-11,13,15H,2-3,6,12,14,16H2,1H3,(H,27,28)(H,29,30)/b19-13+
InChIKeyQSZQAXSVUGDDNU-CPNJWEJPSA-N
XLogP4.67
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.67
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 (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 14952931) is (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is QSZQAXSVUGDDNU-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-2-3-6-22-25-15-20(13-19(24(29)30)14-21-5-4-11-31-21)26(22)16-18-9-7-17(8-10-18)12-23(27)28/h4-5,7-11,13,15H,2-3,6,12,14,16H2,1H3,(H,27,28)(H,29,30)/b19-13+.
What are the key properties of (E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.67, 11 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-[[4-(carboxymethyl)phenyl]methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 14952931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).