5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid

C21H22N2O4S2 — CID 54057187

IUPAC5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C21H22N2O4S2/c1-2-3-6-19-22-12-15(10-14(20(24)25)11-16-5-4-9-28-16)23(19)13-17-7-8-18(29-17)21(26)27/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyLXBNJCAXMQOTRJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.81
Rot. Bonds10

About 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid

5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 54057187) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID54057187
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)s1
InChIInChI=1S/C21H22N2O4S2/c1-2-3-6-19-22-12-15(10-14(20(24)25)11-16-5-4-9-28-16)23(19)13-17-7-8-18(29-17)21(26)27/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyLXBNJCAXMQOTRJ-UHFFFAOYSA-N
XLogP4.81
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid (CID 54057187) is 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid is CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is LXBNJCAXMQOTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-2-3-6-19-22-12-15(10-14(20(24)25)11-16-5-4-9-28-16)23(19)13-17-7-8-18(29-17)21(26)27/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-5-(2-carboxy-3-thiophen-2-ylprop-1-enyl)imidazol-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54057187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).