N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H35N3O6S — CID 21385858

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21385858) has the molecular formula C39H35N3O6S and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21385858
• Molecular Formula: C39H35N3O6S
• Molecular Weight: 673.79 g/mol
• Exact Mass: 673.22
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)c1
• InChI: InChI=1S/C39H35N3O6S/c1-26(37(43)40-29-14-18-32(19-15-29)48-31-12-8-5-9-13-31)49-34-21-16-30(17-22-34)41-39(45)35(42-38(44)27-10-6-4-7-11-27)25-28-24-33(46-2)20-23-36(28)47-3/h4-26H,1-3H3,(H,40,43)(H,41,45)(H,42,44)/b35-25-
• InChIKey: OJDZXQYRLDBMFK-CKWSZQMZSA-N
• XLogP: 8.02
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.79
LogP ≤ 5	8.02
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-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21385858) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)c1.

What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is OJDZXQYRLDBMFK-CKWSZQMZSA-N. The full InChI is InChI=1S/C39H35N3O6S/c1-26(37(43)40-29-14-18-32(19-15-29)48-31-12-8-5-9-13-31)49-34-21-16-30(17-22-34)41-39(45)35(42-38(44)27-10-6-4-7-11-27)25-28-24-33(46-2)20-23-36(28)47-3/h4-26H,1-3H3,(H,40,43)(H,41,45)(H,42,44)/b35-25-.

What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 673.79 g/mol, XLogP of 8.02, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21385858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).