N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C38H32FN3O5S — CID 21386200

About N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386200) has the molecular formula C38H32FN3O5S and a molecular weight of 661.76 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21386200
• Molecular Formula: C38H32FN3O5S
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.20
• IUPAC Name: N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3F)c3ccccc3)cc2)cc1OC
• InChI: InChI=1S/C38H32FN3O5S/c1-46-33-22-17-25(24-34(33)47-2)23-32(42-36(43)27-13-7-4-8-14-27)37(44)40-28-18-20-29(21-19-28)48-35(26-11-5-3-6-12-26)38(45)41-31-16-10-9-15-30(31)39/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b32-23-
• InChIKey: XYLWIBMIEPNPEX-SJIPCVTESA-N
• XLogP: 7.72
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	7.72
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-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21386200) is N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccccc3F)c3ccccc3)cc2)cc1OC.

What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is XYLWIBMIEPNPEX-SJIPCVTESA-N. The full InChI is InChI=1S/C38H32FN3O5S/c1-46-33-22-17-25(24-34(33)47-2)23-32(42-36(43)27-13-7-4-8-14-27)37(44)40-28-18-20-29(21-19-28)48-35(26-11-5-3-6-12-26)38(45)41-31-16-10-9-15-30(31)39/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b32-23-.

What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 661.76 g/mol, XLogP of 7.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).