N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H30N4O3S — CID 19320569

About N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19320569) has the molecular formula C35H30N4O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-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-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19320569
• Molecular Formula: C35H30N4O3S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.20
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C35H30N4O3S/c1-2-31(35(42)39-32-20-8-9-21-36-32)43-28-18-11-17-27(23-28)37-34(41)30(38-33(40)25-13-4-3-5-14-25)22-26-16-10-15-24-12-6-7-19-29(24)26/h3-23,31H,2H2,1H3,(H,37,41)(H,38,40)(H,36,39,42)/b30-22+
• InChIKey: GRWRCYRPRBVHRL-JBASAIQMSA-N
• XLogP: 7.15
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	7.15
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-(pyridin-2-ylamino)butan-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-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19320569) is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-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-(pyridin-2-ylamino)butan-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-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccn1.

What is the InChIKey of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is GRWRCYRPRBVHRL-JBASAIQMSA-N. The full InChI is InChI=1S/C35H30N4O3S/c1-2-31(35(42)39-32-20-8-9-21-36-32)43-28-18-11-17-27(23-28)37-34(41)30(38-33(40)25-13-4-3-5-14-25)22-26-16-10-15-24-12-6-7-19-29(24)26/h3-23,31H,2H2,1H3,(H,37,41)(H,38,40)(H,36,39,42)/b30-22+.

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

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 586.72 g/mol, XLogP of 7.15, 10 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-(pyridin-2-ylamino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).