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

C34H33N3O5S — CID 19307991

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

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307991) has the molecular formula C34H33N3O5S and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307991
• Molecular Formula: C34H33N3O5S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.21
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(C)ccc3C)c2)c1
• InChI: InChI=1S/C34H33N3O5S/c1-22-13-14-23(2)29(17-22)36-32(38)21-43-28-12-8-11-26(20-28)35-34(40)30(37-33(39)24-9-6-5-7-10-24)19-25-18-27(41-3)15-16-31(25)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+
• InChIKey: WUIGPHYSIIRARL-NDZAJKAJSA-N
• XLogP: 6.46
• 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	6.46
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-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307991) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3cc(C)ccc3C)c2)c1.

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

The InChIKey is WUIGPHYSIIRARL-NDZAJKAJSA-N. The full InChI is InChI=1S/C34H33N3O5S/c1-22-13-14-23(2)29(17-22)36-32(38)21-43-28-12-8-11-26(20-28)35-34(40)30(37-33(39)24-9-6-5-7-10-24)19-25-18-27(41-3)15-16-31(25)42-4/h5-20H,21H2,1-4H3,(H,35,40)(H,36,38)(H,37,39)/b30-19+.

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

N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.72 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).