4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid

C24H26N2O4S — CID 14952952

IUPAC4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(C)CCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-16(2)5-10-22-25-14-20(12-19(24(29)30)13-21-4-3-11-31-21)26(22)15-17-6-8-18(9-7-17)23(27)28/h3-4,6-9,11-12,14,16H,5,10,13,15H2,1-2H3,(H,27,28)(H,29,30)/b19-12+
InChIKeyQQQWTASPHSAASI-XDHOZWIPSA-N
MW438.55 g/mol
LogP4.99
Rot. Bonds10

About 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid

4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952952) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID14952952
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid
SMILESCC(C)CCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O4S/c1-16(2)5-10-22-25-14-20(12-19(24(29)30)13-21-4-3-11-31-21)26(22)15-17-6-8-18(9-7-17)23(27)28/h3-4,6-9,11-12,14,16H,5,10,13,15H2,1-2H3,(H,27,28)(H,29,30)/b19-12+
InChIKeyQQQWTASPHSAASI-XDHOZWIPSA-N
XLogP4.99
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.99
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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Related Compounds

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Eprosartan Mesylate
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2,2,2-Trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-A]pyrazin-7(8H)-YL)carbonyl]thiophen-2-YL}ethane-1,1-diol
CID 24836810
SB-203220
CID 9869504
4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(thiophen-3-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 9984181
4-[[5-[(E)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10007362
4-[[5-[(Z)-[3-[(2-amino-1,3-thiazol-4-yl)methyl]-1-butyl-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-butylimidazol-1-yl]methyl]benzoic acid
CID 10030110
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 10052399
Z-4-[[2-butyl-5-[[1-butyl-3-[(5-methyl-2-thienyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10256602
4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-3-chloro-benzoic acid
CID 10321941
Z-4-[[2-butyl-5-[[1-butyl-2,5-dioxo-3-(2-thienylmethyl)-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
CID 10414338
(E)-4-[[2-Butyl-5-[2-(1H-tetrazol-5-yl)-3-(2-thienyl)-1-propenyl]-1H-imidazol-1-yl]methyl]-Benzoic Acid
CID 14952893

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid (CID 14952952) is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid is CC(C)CCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is QQQWTASPHSAASI-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16(2)5-10-22-25-14-20(12-19(24(29)30)13-21-4-3-11-31-21)26(22)15-17-6-8-18(9-7-17)23(27)28/h3-4,6-9,11-12,14,16H,5,10,13,15H2,1-2H3,(H,27,28)(H,29,30)/b19-12+.
What are the key properties of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid?
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(3-methylbutyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).