N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C33H26N6O6S — CID 19320625

About N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19320625) has the molecular formula C33H26N6O6S and a molecular weight of 634.67 g/mol. Its IUPAC name is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19320625
• Molecular Formula: C33H26N6O6S
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.16
• IUPAC Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)NC1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C33H26N6O6S/c40-30(36-29-20-31(41)38(37-29)25-11-5-2-6-12-25)21-46-27-13-7-10-24(19-27)34-33(43)28(35-32(42)23-8-3-1-4-9-23)18-22-14-16-26(17-15-22)39(44)45/h1-19H,20-21H2,(H,34,43)(H,35,42)(H,36,37,40)/b28-18+
• InChIKey: KTPWSFYHUUZJKA-MTDXEUNCSA-N
• XLogP: 4.96
• TPSA: 163.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'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)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19320625) is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)NC1=NN(c2ccccc2)C(=O)C1.

What is the InChIKey of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is KTPWSFYHUUZJKA-MTDXEUNCSA-N. The full InChI is InChI=1S/C33H26N6O6S/c40-30(36-29-20-31(41)38(37-29)25-11-5-2-6-12-25)21-46-27-13-7-10-24(19-27)34-33(43)28(35-32(42)23-8-3-1-4-9-23)18-22-14-16-26(17-15-22)39(44)45/h1-19H,20-21H2,(H,34,43)(H,35,42)(H,36,37,40)/b28-18+.

What are the key properties of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 634.67 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).