N-[(Z)-1-(3-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

C36H33N5O5S — CID 19320067

About N-[(Z)-1-(3-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-[(Z)-1-(3-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 19320067) has the molecular formula C36H33N5O5S and a molecular weight of 647.76 g/mol. Its IUPAC name is N-[(Z)-1-(3-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-[(Z)-1-(3-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: 19320067
• Molecular Formula: C36H33N5O5S
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.22
• IUPAC Name: N-[(Z)-1-(3-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/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C36H33N5O5S/c1-3-31(36(45)39-32-23-33(42)41(40-32)27-16-8-5-9-17-27)47-29-19-11-15-26(22-29)37-35(44)30(21-24-12-10-18-28(20-24)46-2)38-34(43)25-13-6-4-7-14-25/h4-22,31H,3,23H2,1-2H3,(H,37,44)(H,38,43)(H,39,40,45)/b30-21-
• InChIKey: JOZQPQMYFFORLG-OFWBYEQRSA-N
• XLogP: 5.84
• TPSA: 129.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(Z)-1-(3-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-[(Z)-1-(3-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 19320067) is N-[(Z)-1-(3-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-[(Z)-1-(3-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-[(Z)-1-(3-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/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1.

What is the InChIKey of N-[(Z)-1-(3-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 JOZQPQMYFFORLG-OFWBYEQRSA-N. The full InChI is InChI=1S/C36H33N5O5S/c1-3-31(36(45)39-32-23-33(42)41(40-32)27-16-8-5-9-17-27)47-29-19-11-15-26(22-29)37-35(44)30(21-24-12-10-18-28(20-24)46-2)38-34(43)25-13-6-4-7-14-25/h4-22,31H,3,23H2,1-2H3,(H,37,44)(H,38,43)(H,39,40,45)/b30-21-.

What are the key properties of N-[(Z)-1-(3-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-[(Z)-1-(3-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 647.76 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-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 19320067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).