N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C37H32N4O4S — CID 19714456

About N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19714456) has the molecular formula C37H32N4O4S and a molecular weight of 628.75 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19714456
• Molecular Formula: C37H32N4O4S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.21
• IUPAC Name: N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C37H32N4O4S/c1-2-45-31-17-13-26(14-18-31)25-33(41-35(42)28-11-7-4-8-12-28)36(43)39-29-15-19-32(20-16-29)46-34(27-9-5-3-6-10-27)37(44)40-30-21-23-38-24-22-30/h3-25,34H,2H2,1H3,(H,39,43)(H,41,42)(H,38,40,44)/b33-25-
• InChIKey: ZUNOJKIPKCALGT-IVQJCJPDSA-N
• XLogP: 7.36
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	7.36
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-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19714456) is N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccncc3)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is ZUNOJKIPKCALGT-IVQJCJPDSA-N. The full InChI is InChI=1S/C37H32N4O4S/c1-2-45-31-17-13-26(14-18-31)25-33(41-35(42)28-11-7-4-8-12-28)36(43)39-29-15-19-32(20-16-29)46-34(27-9-5-3-6-10-27)37(44)40-30-21-23-38-24-22-30/h3-25,34H,2H2,1H3,(H,39,43)(H,41,42)(H,38,40,44)/b33-25-.

What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 628.75 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).