N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C41H33N3O3S — CID 19313910

About N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313910) has the molecular formula C41H33N3O3S and a molecular weight of 647.80 g/mol. Its IUPAC name is N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19313910
• Molecular Formula: C41H33N3O3S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.22
• IUPAC Name: N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc4ccccc34)c3ccccc3)c2)cc1
• InChI: InChI=1S/C41H33N3O3S/c1-28-22-24-29(25-23-28)26-37(44-39(45)32-15-6-3-7-16-32)40(46)42-33-18-11-19-34(27-33)48-38(31-13-4-2-5-14-31)41(47)43-36-21-10-17-30-12-8-9-20-35(30)36/h2-27,38H,1H3,(H,42,46)(H,43,47)(H,44,45)/b37-26+
• InChIKey: NKCDZUFAEJJRKR-AVLPFNLUSA-N
• XLogP: 9.03
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	3
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 N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19313910) is N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc4ccccc34)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NKCDZUFAEJJRKR-AVLPFNLUSA-N. The full InChI is InChI=1S/C41H33N3O3S/c1-28-22-24-29(25-23-28)26-37(44-39(45)32-15-6-3-7-16-32)40(46)42-33-18-11-19-34(27-33)48-38(31-13-4-2-5-14-31)41(47)43-36-21-10-17-30-12-8-9-20-35(30)36/h2-27,38H,1H3,(H,42,46)(H,43,47)(H,44,45)/b37-26+.

What are the key properties of N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 647.80 g/mol, XLogP of 9.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-methylphenyl)-3-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).