N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C40H37N3O4S — CID 22187405

About N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187405) has the molecular formula C40H37N3O4S and a molecular weight of 655.82 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187405
• Molecular Formula: C40H37N3O4S
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.25
• IUPAC Name: N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(C)c(C)c3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H37N3O4S/c1-4-47-34-21-16-29(17-22-34)26-36(43-38(44)31-13-9-6-10-14-31)39(45)41-32-19-23-35(24-20-32)48-37(30-11-7-5-8-12-30)40(46)42-33-18-15-27(2)28(3)25-33/h5-26,37H,4H2,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b36-26-
• InChIKey: CHAYEVLWHDEVMT-QYVLQNAGSA-N
• XLogP: 8.58
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22187405) is N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(C)c(C)c3)c3ccccc3)cc2)cc1.

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

The InChIKey is CHAYEVLWHDEVMT-QYVLQNAGSA-N. The full InChI is InChI=1S/C40H37N3O4S/c1-4-47-34-21-16-29(17-22-34)26-36(43-38(44)31-13-9-6-10-14-31)39(45)41-32-19-23-35(24-20-32)48-37(30-11-7-5-8-12-30)40(46)42-33-18-15-27(2)28(3)25-33/h5-26,37H,4H2,1-3H3,(H,41,45)(H,42,46)(H,43,44)/b36-26-.

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

N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.82 g/mol, XLogP of 8.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).