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

C37H32N4O5S — CID 19713942

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

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19713942) has the molecular formula C37H32N4O5S and a molecular weight of 644.75 g/mol. Its IUPAC name is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19713942
• Molecular Formula: C37H32N4O5S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.21
• IUPAC Name: N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccn3)c3ccccc3)cc2)c1OC
• InChI: InChI=1S/C37H32N4O5S/c1-45-31-17-11-16-27(33(31)46-2)24-30(40-35(42)26-14-7-4-8-15-26)36(43)39-28-19-21-29(22-20-28)47-34(25-12-5-3-6-13-25)37(44)41-32-18-9-10-23-38-32/h3-24,34H,1-2H3,(H,39,43)(H,40,42)(H,38,41,44)/b30-24-
• InChIKey: FKXMRZNUJDKUIN-KRUMMXJUSA-N
• XLogP: 6.98
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19713942) is N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccn3)c3ccccc3)cc2)c1OC.

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

The InChIKey is FKXMRZNUJDKUIN-KRUMMXJUSA-N. The full InChI is InChI=1S/C37H32N4O5S/c1-45-31-17-11-16-27(33(31)46-2)24-30(40-35(42)26-14-7-4-8-15-26)36(43)39-28-19-21-29(22-20-28)47-34(25-12-5-3-6-13-25)37(44)41-32-18-9-10-23-38-32/h3-24,34H,1-2H3,(H,39,43)(H,40,42)(H,38,41,44)/b30-24-.

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

N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 644.75 g/mol, XLogP of 6.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).