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

C25H28N2O4S — CID 14952934

IUPAC(E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H28N2O4S/c1-3-5-8-23-26-16-21(14-20(24(28)29)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)25(30)31-4-2/h6-7,9-14,16H,3-5,8,15,17H2,1-2H3,(H,28,29)/b20-14+
InChIKeyNOIGSKNWPPIMOZ-XSFVSMFZSA-N
MW452.58 g/mol
LogP5.22
Rot. Bonds11

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

(E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 14952934) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID14952934
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name(E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H28N2O4S/c1-3-5-8-23-26-16-21(14-20(24(28)29)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)25(30)31-4-2/h6-7,9-14,16H,3-5,8,15,17H2,1-2H3,(H,28,29)/b20-14+
InChIKeyNOIGSKNWPPIMOZ-XSFVSMFZSA-N
XLogP5.22
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.22
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-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 14952934) is (E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of (E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is NOIGSKNWPPIMOZ-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-3-5-8-23-26-16-21(14-20(24(28)29)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)25(30)31-4-2/h6-7,9-14,16H,3-5,8,15,17H2,1-2H3,(H,28,29)/b20-14+.
What are the key properties of (E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-[2-butyl-3-[(4-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 452.58 g/mol, XLogP of 5.22, 11 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-ethoxycarbonylphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 14952934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).