N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H31N5O4S — CID 19715103

About N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19715103) has the molecular formula C35H31N5O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19715103
• Molecular Formula: C35H31N5O4S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.21
• IUPAC Name: N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)NC3=NN(c4ccccc4)C(=O)C3)cc2)c1
• InChI: InChI=1S/C35H31N5O4S/c1-23-10-9-11-25(20-23)21-30(37-34(43)26-12-5-3-6-13-26)35(44)36-27-16-18-29(19-17-27)45-24(2)33(42)38-31-22-32(41)40(39-31)28-14-7-4-8-15-28/h3-21,24H,22H2,1-2H3,(H,36,44)(H,37,43)(H,38,39,42)/b30-21-
• InChIKey: WHGLWXKIQQNTTP-OFWBYEQRSA-N
• XLogP: 5.75
• TPSA: 119.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19715103) is N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is Cc1cccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)NC3=NN(c4ccccc4)C(=O)C3)cc2)c1.

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

The InChIKey is WHGLWXKIQQNTTP-OFWBYEQRSA-N. The full InChI is InChI=1S/C35H31N5O4S/c1-23-10-9-11-25(20-23)21-30(37-34(43)26-12-5-3-6-13-26)35(44)36-27-16-18-29(19-17-27)45-24(2)33(42)38-31-22-32(41)40(39-31)28-14-7-4-8-15-28/h3-21,24H,22H2,1-2H3,(H,36,44)(H,37,43)(H,38,39,42)/b30-21-.

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

N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 617.73 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-methylphenyl)-3-oxo-3-[4-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).