(E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid

C22H24N2O2S — CID 14952903

IUPAC(E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C22H24N2O2S/c1-2-3-11-21-23-15-19(24(21)16-17-8-5-4-6-9-17)13-18(22(25)26)14-20-10-7-12-27-20/h4-10,12-13,15H,2-3,11,14,16H2,1H3,(H,25,26)/b18-13+
InChIKeyRWHXHSNRSAWEGY-QGOAFFKASA-N
MW380.51 g/mol
LogP5.05
Rot. Bonds9

About (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid

(E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid (PubChem CID 14952903) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
PubChem CID14952903
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C22H24N2O2S/c1-2-3-11-21-23-15-19(24(21)16-17-8-5-4-6-9-17)13-18(22(25)26)14-20-10-7-12-27-20/h4-10,12-13,15H,2-3,11,14,16H2,1H3,(H,25,26)/b18-13+
InChIKeyRWHXHSNRSAWEGY-QGOAFFKASA-N
XLogP5.05
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid (CID 14952903) is (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1.
What is the InChIKey of (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
The InChIKey is RWHXHSNRSAWEGY-QGOAFFKASA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-2-3-11-21-23-15-19(24(21)16-17-8-5-4-6-9-17)13-18(22(25)26)14-20-10-7-12-27-20/h4-10,12-13,15H,2-3,11,14,16H2,1H3,(H,25,26)/b18-13+.
What are the key properties of (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid?
(E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid has a molecular weight of 380.51 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-benzyl-2-butylimidazol-4-yl)-2-(thiophen-2-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 14952903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).