N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H35N3O7S — CID 19307360

About N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307360) has the molecular formula C35H35N3O7S and a molecular weight of 641.75 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307360
• Molecular Formula: C35H35N3O7S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.22
• IUPAC Name: N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c1
• InChI: InChI=1S/C35H35N3O7S/c1-22(33(39)37-28-21-26(42-2)17-18-30(28)43-3)46-27-15-10-14-25(20-27)36-35(41)29(38-34(40)23-11-7-6-8-12-23)19-24-13-9-16-31(44-4)32(24)45-5/h6-22H,1-5H3,(H,36,41)(H,37,39)(H,38,40)/b29-19+
• InChIKey: SHWUMUCUBVXKJL-VUTHCHCSSA-N
• XLogP: 6.25
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19307360) is N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c1.

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

The InChIKey is SHWUMUCUBVXKJL-VUTHCHCSSA-N. The full InChI is InChI=1S/C35H35N3O7S/c1-22(33(39)37-28-21-26(42-2)17-18-30(28)43-3)46-27-15-10-14-25(20-27)36-35(41)29(38-34(40)23-11-7-6-8-12-23)19-24-13-9-16-31(44-4)32(24)45-5/h6-22H,1-5H3,(H,36,41)(H,37,39)(H,38,40)/b29-19+.

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

N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 641.75 g/mol, XLogP of 6.25, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).