N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C41H33N3O4S — CID 19311407

About N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311407) has the molecular formula C41H33N3O4S and a molecular weight of 663.80 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311407
• Molecular Formula: C41H33N3O4S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.22
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C41H33N3O4S/c1-28(39(45)42-32-22-24-35(25-23-32)48-34-18-6-3-7-19-34)49-36-20-11-17-33(27-36)43-41(47)38(44-40(46)30-13-4-2-5-14-30)26-31-16-10-15-29-12-8-9-21-37(29)31/h2-28H,1H3,(H,42,45)(H,43,47)(H,44,46)/b38-26+
• InChIKey: QZZQCGRPTPDLHC-DZTJYMNTSA-N
• XLogP: 9.16
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	3
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 N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311407) is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is QZZQCGRPTPDLHC-DZTJYMNTSA-N. The full InChI is InChI=1S/C41H33N3O4S/c1-28(39(45)42-32-22-24-35(25-23-32)48-34-18-6-3-7-19-34)49-36-20-11-17-33(27-36)43-41(47)38(44-40(46)30-13-4-2-5-14-30)26-31-16-10-15-29-12-8-9-21-37(29)31/h2-28H,1H3,(H,42,45)(H,43,47)(H,44,46)/b38-26+.

What are the key properties of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 663.80 g/mol, XLogP of 9.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).