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

C35H27FN4O3S — CID 19714513

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

N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19714513) has the molecular formula C35H27FN4O3S and a molecular weight of 602.69 g/mol. Its IUPAC name is N-[(Z)-1-(2-fluorophenyl)-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-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19714513
• Molecular Formula: C35H27FN4O3S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.18
• IUPAC Name: N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1
• InChI: InChI=1S/C35H27FN4O3S/c36-30-14-8-7-13-26(30)23-31(40-33(41)25-11-5-2-6-12-25)34(42)38-27-15-17-29(18-16-27)44-32(24-9-3-1-4-10-24)35(43)39-28-19-21-37-22-20-28/h1-23,32H,(H,38,42)(H,40,41)(H,37,39,43)/b31-23-
• InChIKey: IRMMLSAPSBSUBO-SXBRIOAWSA-N
• XLogP: 7.10
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	7.10
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-[(Z)-1-(2-fluorophenyl)-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-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19714513) is N-[(Z)-1-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccncc2)c2ccccc2)cc1)/C(=C/c1ccccc1F)NC(=O)c1ccccc1.

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

The InChIKey is IRMMLSAPSBSUBO-SXBRIOAWSA-N. The full InChI is InChI=1S/C35H27FN4O3S/c36-30-14-8-7-13-26(30)23-31(40-33(41)25-11-5-2-6-12-25)34(42)38-27-15-17-29(18-16-27)44-32(24-9-3-1-4-10-24)35(43)39-28-19-21-37-22-20-28/h1-23,32H,(H,38,42)(H,40,41)(H,37,39,43)/b31-23-.

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

N-[(Z)-1-(2-fluorophenyl)-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 602.69 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-fluorophenyl)-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 19714513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).