(E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C24H26N2O4S — CID 14952889

IUPAC(E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H26N2O4S/c1-3-4-7-22-25-15-20(13-19(23(27)28)14-21-6-5-12-31-21)26(22)16-17-8-10-18(11-9-17)24(29)30-2/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,27,28)/b19-13+
InChIKeyVLBXGWVMDLCSAY-CPNJWEJPSA-N
MW438.55 g/mol
LogP4.83
Rot. Bonds10

About (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 14952889) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID14952889
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H26N2O4S/c1-3-4-7-22-25-15-20(13-19(23(27)28)14-21-6-5-12-31-21)26(22)16-17-8-10-18(11-9-17)24(29)30-2/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,27,28)/b19-13+
InChIKeyVLBXGWVMDLCSAY-CPNJWEJPSA-N
XLogP4.83
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 14952889) is (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is VLBXGWVMDLCSAY-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-3-4-7-22-25-15-20(13-19(23(27)28)14-21-6-5-12-31-21)26(22)16-17-8-10-18(11-9-17)24(29)30-2/h5-6,8-13,15H,3-4,7,14,16H2,1-2H3,(H,27,28)/b19-13+.
What are the key properties of (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 14952889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).