4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid

C25H27N3O5S — CID 14952937

IUPAC4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)NCC(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27N3O5S/c1-2-3-6-22-26-14-20(28(22)16-17-7-9-18(10-8-17)25(32)33)12-19(13-21-5-4-11-34-21)24(31)27-15-23(29)30/h4-5,7-12,14H,2-3,6,13,15-16H2,1H3,(H,27,31)(H,29,30)(H,32,33)/b19-12+
InChIKeyYSQZCCMUIGPELQ-XDHOZWIPSA-N
MW481.57 g/mol
LogP3.86
Rot. Bonds12

About 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952937) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID14952937
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)NCC(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27N3O5S/c1-2-3-6-22-26-14-20(28(22)16-17-7-9-18(10-8-17)25(32)33)12-19(13-21-5-4-11-34-21)24(31)27-15-23(29)30/h4-5,7-12,14H,2-3,6,13,15-16H2,1H3,(H,27,31)(H,29,30)(H,32,33)/b19-12+
InChIKeyYSQZCCMUIGPELQ-XDHOZWIPSA-N
XLogP3.86
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.86
H-Bond Donors ≤ 53
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 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid (CID 14952937) is 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)NCC(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is YSQZCCMUIGPELQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-2-3-6-22-26-14-20(28(22)16-17-7-9-18(10-8-17)25(32)33)12-19(13-21-5-4-11-34-21)24(31)27-15-23(29)30/h4-5,7-12,14H,2-3,6,13,15-16H2,1H3,(H,27,31)(H,29,30)(H,32,33)/b19-12+.
What are the key properties of 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 481.57 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(E)-3-(carboxymethylamino)-3-oxo-2-(thiophen-2-ylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).