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

C23H25ClN2O2S — CID 142629939

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid (PubChem CID 142629939) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
• PubChem CID: 142629939
• Molecular Formula: C23H25ClN2O2S
• Molecular Weight: 428.99 g/mol
• Exact Mass: 428.13
• IUPAC Name: (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
• SMILES: CCCCc1ncc(/C(C)=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN2O2S/c1-3-4-11-22-25-14-21(26(22)15-17-8-5-6-10-20(17)24)16(2)19(23(27)28)13-18-9-7-12-29-18/h5-10,12,14H,3-4,11,13,15H2,1-2H3,(H,27,28)/b19-16+
• InChIKey: BGKQVTUDQKEQCD-KNTRCKAVSA-N
• XLogP: 6.09
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.99
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid?

The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid (CID 142629939) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid.

What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid?

The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid is CCCCc1ncc(/C(C)=C(\Cc2cccs2)C(=O)O)n1Cc1ccccc1Cl.

What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid?

The InChIKey is BGKQVTUDQKEQCD-KNTRCKAVSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-3-4-11-22-25-14-21(26(22)15-17-8-5-6-10-20(17)24)16(2)19(23(27)28)13-18-9-7-12-29-18/h5-10,12,14H,3-4,11,13,15H2,1-2H3,(H,27,28)/b19-16+.

What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid?

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid has a molecular weight of 428.99 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid is sourced from PubChem (CID 142629939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).