N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H35N3O5S — CID 19307853

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19307853) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19307853
• Molecular Formula: C39H35N3O5S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.23
• IUPAC Name: N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C)cc3)c3ccccc3)c2)c(OC)c1
• InChI: InChI=1S/C39H35N3O5S/c1-26-17-20-30(21-18-26)40-39(45)36(27-11-6-4-7-12-27)48-33-16-10-15-31(24-33)41-38(44)34(42-37(43)28-13-8-5-9-14-28)23-29-19-22-32(46-2)25-35(29)47-3/h4-25,36H,1-3H3,(H,40,45)(H,41,44)(H,42,43)/b34-23+
• InChIKey: KTEQNDXAKMZINH-PPFNPFNJSA-N
• XLogP: 7.89
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	7.89
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-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19307853) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C)cc3)c3ccccc3)c2)c(OC)c1.

What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is KTEQNDXAKMZINH-PPFNPFNJSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-26-17-20-30(21-18-26)40-39(45)36(27-11-6-4-7-12-27)48-33-16-10-15-31(24-33)41-38(44)34(42-37(43)28-13-8-5-9-14-28)23-29-19-22-32(46-2)25-35(29)47-3/h4-25,36H,1-3H3,(H,40,45)(H,41,44)(H,42,43)/b34-23+.

What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 657.79 g/mol, XLogP of 7.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19307853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).