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

C36H33N5O6S — CID 19321579

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

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19321579) has the molecular formula C36H33N5O6S and a molecular weight of 663.76 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19321579
• Molecular Formula: C36H33N5O6S
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.22
• IUPAC Name: N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C36H33N5O6S/c1-3-31(36(46)39-32-22-33(43)41(40-32)26-14-8-5-9-15-26)48-28-16-10-13-25(20-28)37-35(45)29(38-34(44)23-11-6-4-7-12-23)19-24-17-18-27(42)21-30(24)47-2/h4-21,31,42H,3,22H2,1-2H3,(H,37,45)(H,38,44)(H,39,40,46)/b29-19+
• InChIKey: BTJBZWMJRNPOMC-VUTHCHCSSA-N
• XLogP: 5.55
• TPSA: 149.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19321579) is N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(O)cc2OC)NC(=O)c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1.

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

The InChIKey is BTJBZWMJRNPOMC-VUTHCHCSSA-N. The full InChI is InChI=1S/C36H33N5O6S/c1-3-31(36(46)39-32-22-33(43)41(40-32)26-14-8-5-9-15-26)48-28-16-10-13-25(20-28)37-35(45)29(38-34(44)23-11-6-4-7-12-23)19-24-17-18-27(42)21-30(24)47-2/h4-21,31,42H,3,22H2,1-2H3,(H,37,45)(H,38,44)(H,39,40,46)/b29-19+.

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

N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 663.76 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).