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

C23H24N2O4S — CID 14952918

IUPAC3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H24N2O4S/c1-2-3-9-21-24-14-19(12-18(23(28)29)13-20-8-5-10-30-20)25(21)15-16-6-4-7-17(11-16)22(26)27/h4-8,10-12,14H,2-3,9,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
InChIKeyDAPKROPFPAZVMT-LDADJPATSA-N
MW424.52 g/mol
LogP4.74
Rot. Bonds10

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

3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952918) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID14952918
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H24N2O4S/c1-2-3-9-21-24-14-19(12-18(23(28)29)13-20-8-5-10-30-20)25(21)15-16-6-4-7-17(11-16)22(26)27/h4-8,10-12,14H,2-3,9,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
InChIKeyDAPKROPFPAZVMT-LDADJPATSA-N
XLogP4.74
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.74
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 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid (CID 14952918) is 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is DAPKROPFPAZVMT-LDADJPATSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-2-3-9-21-24-14-19(12-18(23(28)29)13-20-8-5-10-30-20)25(21)15-16-6-4-7-17(11-16)22(26)27/h4-8,10-12,14H,2-3,9,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+.
What are the key properties of 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).