2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C26H26BrNO4S — CID 19545012

About 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 19545012) has the molecular formula C26H26BrNO4S and a molecular weight of 528.47 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 19545012
• Molecular Formula: C26H26BrNO4S
• Molecular Weight: 528.47 g/mol
• Exact Mass: 527.08
• IUPAC Name: 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCCc1sc(C(=O)/C=C/c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1Br
• InChI: InChI=1S/C26H26BrNO4S/c1-4-7-24-19(27)15-25(33-24)21(29)12-10-18-11-13-22(23(14-18)31-3)32-16-26(30)28-20-9-6-5-8-17(20)2/h5-6,8-15H,4,7,16H2,1-3H3,(H,28,30)/b12-10+
• InChIKey: HDADKZYQGQMFFJ-ZRDIBKRKSA-N
• XLogP: 6.69
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 19545012) is 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is CCCc1sc(C(=O)/C=C/c2ccc(OCC(=O)Nc3ccccc3C)c(OC)c2)cc1Br.

What is the InChIKey of 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is HDADKZYQGQMFFJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H26BrNO4S/c1-4-7-24-19(27)15-25(33-24)21(29)12-10-18-11-13-22(23(14-18)31-3)32-16-26(30)28-20-9-6-5-8-17(20)2/h5-6,8-15H,4,7,16H2,1-3H3,(H,28,30)/b12-10+.

What are the key properties of 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 528.47 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(4-bromo-5-propylthiophen-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 19545012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).