N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H33N3O5S — CID 22189592

About N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22189592) has the molecular formula C34H33N3O5S and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22189592
• Molecular Formula: C34H33N3O5S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)cc(OC)c1
• InChI: InChI=1S/C34H33N3O5S/c1-22-10-8-9-13-25(22)18-31(37-33(39)24-11-6-5-7-12-24)34(40)35-26-14-16-30(17-15-26)43-23(2)32(38)36-27-19-28(41-3)21-29(20-27)42-4/h5-21,23H,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b31-18-
• InChIKey: NBYNKTHTZDIGNT-MNBJERMJSA-N
• XLogP: 6.54
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	6.54
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)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22189592) is N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3C)NC(=O)c3ccccc3)cc2)cc(OC)c1.

What is the InChIKey of N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NBYNKTHTZDIGNT-MNBJERMJSA-N. The full InChI is InChI=1S/C34H33N3O5S/c1-22-10-8-9-13-25(22)18-31(37-33(39)24-11-6-5-7-12-24)34(40)35-26-14-16-30(17-15-26)43-23(2)32(38)36-27-19-28(41-3)21-29(20-27)42-4/h5-21,23H,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b31-18-.

What are the key properties of N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.72 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).