N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C36H30N4O4S — CID 19312477

About N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 19312477) has the molecular formula C36H30N4O4S and a molecular weight of 614.73 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 19312477
• Molecular Formula: C36H30N4O4S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1
• InChI: InChI=1S/C36H30N4O4S/c1-44-30-19-17-28(18-20-30)38-36(43)33(26-11-4-2-5-12-26)45-31-16-8-15-29(23-31)39-35(42)32(22-25-10-9-21-37-24-25)40-34(41)27-13-6-3-7-14-27/h2-24,33H,1H3,(H,38,43)(H,39,42)(H,40,41)/b32-22-
• InChIKey: JJZZNSCIPLTHSF-JDCMOKTRSA-N
• XLogP: 6.97
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 19312477) is N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is JJZZNSCIPLTHSF-JDCMOKTRSA-N. The full InChI is InChI=1S/C36H30N4O4S/c1-44-30-19-17-28(18-20-30)38-36(43)33(26-11-4-2-5-12-26)45-31-16-8-15-29(23-31)39-35(42)32(22-25-10-9-21-37-24-25)40-34(41)27-13-6-3-7-14-27/h2-24,33H,1H3,(H,38,43)(H,39,42)(H,40,41)/b32-22-.

What are the key properties of N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 614.73 g/mol, XLogP of 6.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19312477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).