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

C34H29N5O5S — CID 19714267

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

N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19714267) has the molecular formula C34H29N5O5S and a molecular weight of 619.70 g/mol. Its IUPAC name is N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[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-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19714267
• Molecular Formula: C34H29N5O5S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.19
• IUPAC Name: N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)NC2=NN(c3ccccc3)C(=O)C2)cc1
• InChI: InChI=1S/C34H29N5O5S/c1-44-29-15-9-8-12-24(29)20-28(36-33(42)23-10-4-2-5-11-23)34(43)35-25-16-18-27(19-17-25)45-22-31(40)37-30-21-32(41)39(38-30)26-13-6-3-7-14-26/h2-20H,21-22H2,1H3,(H,35,43)(H,36,42)(H,37,38,40)/b28-20-
• InChIKey: PKOAUXDUHGRZNR-RRAHZORUSA-N
• XLogP: 5.06
• TPSA: 129.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.06
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-(2-methoxyphenyl)-3-oxo-3-[4-[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-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19714267) is N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[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-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[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-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(=O)NC2=NN(c3ccccc3)C(=O)C2)cc1.

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

The InChIKey is PKOAUXDUHGRZNR-RRAHZORUSA-N. The full InChI is InChI=1S/C34H29N5O5S/c1-44-29-15-9-8-12-24(29)20-28(36-33(42)23-10-4-2-5-11-23)34(43)35-25-16-18-27(19-17-25)45-22-31(40)37-30-21-32(41)39(38-30)26-13-6-3-7-14-26/h2-20H,21-22H2,1H3,(H,35,43)(H,36,42)(H,37,38,40)/b28-20-.

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

N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[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 619.70 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[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 19714267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).