N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H32N4O6S — CID 19311838

About N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311838) has the molecular formula C34H32N4O6S and a molecular weight of 624.72 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311838
• Molecular Formula: C34H32N4O6S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.20
• IUPAC Name: N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C34H32N4O6S/c1-3-31(34(41)35-25-15-19-28(20-16-25)44-4-2)45-29-12-8-11-26(22-29)36-33(40)30(37-32(39)24-9-6-5-7-10-24)21-23-13-17-27(18-14-23)38(42)43/h5-22,31H,3-4H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/b30-21+
• InChIKey: GDTQKBYCTCDHFW-MWAVMZGNSA-N
• XLogP: 6.91
• TPSA: 139.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311838) is N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)NC(=O)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GDTQKBYCTCDHFW-MWAVMZGNSA-N. The full InChI is InChI=1S/C34H32N4O6S/c1-3-31(34(41)35-25-15-19-28(20-16-25)44-4-2)45-29-12-8-11-26(22-29)36-33(40)30(37-32(39)24-9-6-5-7-10-24)21-23-13-17-27(18-14-23)38(42)43/h5-22,31H,3-4H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/b30-21+.

What are the key properties of N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 624.72 g/mol, XLogP of 6.91, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-ethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).