4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane

C25H30N2O4S — CID 143021647

IUPAC4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
SMILESCC.CCCc1ncc(/C=C(\CCc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N2O4S.C2H6/c1-2-4-21-24-14-19(13-18(23(28)29)10-11-20-5-3-12-30-20)25(21)15-16-6-8-17(9-7-16)22(26)27;1-2/h3,5-9,12-14H,2,4,10-11,15H2,1H3,(H,26,27)(H,28,29);1-2H3/b18-13+;
InChIKeyFAOPRGZMIZFNFO-PUBYZPQMSA-N
MW454.59 g/mol
LogP5.77
Rot. Bonds10

About 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane

4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane (PubChem CID 143021647) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane.

Molecular Properties

Compound Name4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
PubChem CID143021647
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
SMILESCC.CCCc1ncc(/C=C(\CCc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H24N2O4S.C2H6/c1-2-4-21-24-14-19(13-18(23(28)29)10-11-20-5-3-12-30-20)25(21)15-16-6-8-17(9-7-16)22(26)27;1-2/h3,5-9,12-14H,2,4,10-11,15H2,1H3,(H,26,27)(H,28,29);1-2H3/b18-13+;
InChIKeyFAOPRGZMIZFNFO-PUBYZPQMSA-N
XLogP5.77
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.77
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

4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
CID 54018913
4-[[2-butyl-5-(2-carboxy-1-hydroxy-3-thiophen-2-ylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 162623757
4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 76688383
2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-chlorobenzoic acid
CID 19780298
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]-dideuteriomethyl]-2,3,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 119090982
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
3-[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-propylimidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67893007
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
CID 67795503
4-[[5-[(E)-(3-butyl-1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-propylimidazol-1-yl]methyl]benzoic acid
CID 67842204
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane?
The IUPAC name of 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane (CID 143021647) is 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane.
What is the SMILES notation for 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane?
The canonical SMILES for 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane is CC.CCCc1ncc(/C=C(\CCc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane?
The InChIKey is FAOPRGZMIZFNFO-PUBYZPQMSA-N. The full InChI is InChI=1S/C23H24N2O4S.C2H6/c1-2-4-21-24-14-19(13-18(23(28)29)10-11-20-5-3-12-30-20)25(21)15-16-6-8-17(9-7-16)22(26)27;1-2/h3,5-9,12-14H,2,4,10-11,15H2,1H3,(H,26,27)(H,28,29);1-2H3/b18-13+;.
What are the key properties of 4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane?
4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane has a molecular weight of 454.59 g/mol, XLogP of 5.77, 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-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane is sourced from PubChem (CID 143021647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).