N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C40H37N3O6S — CID 19308095

About N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19308095) has the molecular formula C40H37N3O6S and a molecular weight of 687.82 g/mol. Its IUPAC name is N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19308095
• Molecular Formula: C40H37N3O6S
• Molecular Weight: 687.82 g/mol
• Exact Mass: 687.24
• IUPAC Name: N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C40H37N3O6S/c1-4-37(40(46)41-29-18-20-32(21-19-29)49-31-15-9-6-10-16-31)50-34-17-11-14-30(26-34)42-39(45)35(43-38(44)27-12-7-5-8-13-27)25-28-24-33(47-2)22-23-36(28)48-3/h5-26,37H,4H2,1-3H3,(H,41,46)(H,42,45)(H,43,44)/b35-25+
• InChIKey: OQWOQQOWGGFTRO-KVQDIILNSA-N
• XLogP: 8.42
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.82
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19308095) is N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)ccc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is OQWOQQOWGGFTRO-KVQDIILNSA-N. The full InChI is InChI=1S/C40H37N3O6S/c1-4-37(40(46)41-29-18-20-32(21-19-29)49-31-15-9-6-10-16-31)50-34-17-11-14-30(26-34)42-39(45)35(43-38(44)27-12-7-5-8-13-27)25-28-24-33(47-2)22-23-36(28)48-3/h5-26,37H,4H2,1-3H3,(H,41,46)(H,42,45)(H,43,44)/b35-25+.

What are the key properties of N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 687.82 g/mol, XLogP of 8.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).