N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H33N3O5S — CID 19309523

About N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309523) has the molecular formula C34H33N3O5S and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309523
• Molecular Formula: C34H33N3O5S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C34H33N3O5S/c1-4-31(34(40)36-28-18-8-9-19-30(28)42-3)43-27-17-11-15-25(22-27)35-33(39)29(21-23-12-10-16-26(20-23)41-2)37-32(38)24-13-6-5-7-14-24/h5-22,31H,4H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/b29-21-
• InChIKey: BIYICJRLOLJKBT-ANYBSYGZSA-N
• XLogP: 6.62
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	6.62
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-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309523) is N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1OC.

What is the InChIKey of N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BIYICJRLOLJKBT-ANYBSYGZSA-N. The full InChI is InChI=1S/C34H33N3O5S/c1-4-31(34(40)36-28-18-8-9-19-30(28)42-3)43-27-17-11-15-25(22-27)35-33(39)29(21-23-12-10-16-26(20-23)41-2)37-32(38)24-13-6-5-7-14-24/h5-22,31H,4H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/b29-21-.

What are the key properties of N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.72 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).