N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide

C28H30N2O5S — CID 11978413

About N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide

N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide (PubChem CID 11978413) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
• PubChem CID: 11978413
• Molecular Formula: C28H30N2O5S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.19
• IUPAC Name: N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
• SMILES: COc1ccc(CCOc2ccc(C(=O)N/C(=C/c3ccc(SC)cc3)C(=O)NCCO)cc2)cc1
• InChI: InChI=1S/C28H30N2O5S/c1-34-23-9-3-20(4-10-23)15-18-35-24-11-7-22(8-12-24)27(32)30-26(28(33)29-16-17-31)19-21-5-13-25(36-2)14-6-21/h3-14,19,31H,15-18H2,1-2H3,(H,29,33)(H,30,32)/b26-19+
• InChIKey: HVEGNNSOIXXFFC-LGUFXXKBSA-N
• XLogP: 3.92
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

The IUPAC name of N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide (CID 11978413) is N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide.

What is the SMILES notation for N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

The canonical SMILES for N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide is COc1ccc(CCOc2ccc(C(=O)N/C(=C/c3ccc(SC)cc3)C(=O)NCCO)cc2)cc1.

What is the InChIKey of N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

The InChIKey is HVEGNNSOIXXFFC-LGUFXXKBSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-34-23-9-3-20(4-10-23)15-18-35-24-11-7-22(8-12-24)27(32)30-26(28(33)29-16-17-31)19-21-5-13-25(36-2)14-6-21/h3-14,19,31H,15-18H2,1-2H3,(H,29,33)(H,30,32)/b26-19+.

What are the key properties of N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide?

N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide has a molecular weight of 506.62 g/mol, XLogP of 3.92, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide is sourced from PubChem (CID 11978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).