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

C22H22N2O4S — CID 14952944

IUPAC4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-3-6-20-23-14-18(12-16(22(27)28)13-19-5-4-11-29-19)24(20)17-9-7-15(8-10-17)21(25)26/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,25,26)(H,27,28)/b16-12+
InChIKeyYOIYFWDADIBIIB-FOWTUZBSSA-N
MW410.50 g/mol
LogP4.69
Rot. Bonds9

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

4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid (PubChem CID 14952944) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid
PubChem CID14952944
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-3-6-20-23-14-18(12-16(22(27)28)13-19-5-4-11-29-19)24(20)17-9-7-15(8-10-17)21(25)26/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,25,26)(H,27,28)/b16-12+
InChIKeyYOIYFWDADIBIIB-FOWTUZBSSA-N
XLogP4.69
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.69
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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CID 5281037
Eprosartan Mesylate
CID 5282474
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-[[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
4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-2-chloro-benzoic acid
CID 14952924
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid
CID 14952928
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid
CID 14952929

Frequently Asked Questions

What is the IUPAC name of 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid (CID 14952944) is 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid?
The InChIKey is YOIYFWDADIBIIB-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-3-6-20-23-14-18(12-16(22(27)28)13-19-5-4-11-29-19)24(20)17-9-7-15(8-10-17)21(25)26/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,25,26)(H,27,28)/b16-12+.
What are the key properties of 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid?
4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 14952944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).