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

C37H32N4O4S — CID 22189114

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

N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22189114) has the molecular formula C37H32N4O4S and a molecular weight of 628.75 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22189114
• Molecular Formula: C37H32N4O4S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.21
• IUPAC Name: N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C37H32N4O4S/c1-2-45-33-18-10-9-17-31(33)40-37(44)34(27-13-5-3-6-14-27)46-30-21-19-29(20-22-30)39-36(43)32(24-26-12-11-23-38-25-26)41-35(42)28-15-7-4-8-16-28/h3-25,34H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b32-24-
• InChIKey: DQCPINMCTNXCRR-TZHWMEPESA-N
• XLogP: 7.36
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	7.36
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-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22189114) is N-[(Z)-3-[4-[2-(2-ethoxyanilino)-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-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is CCOc1ccccc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is DQCPINMCTNXCRR-TZHWMEPESA-N. The full InChI is InChI=1S/C37H32N4O4S/c1-2-45-33-18-10-9-17-31(33)40-37(44)34(27-13-5-3-6-14-27)46-30-21-19-29(20-22-30)39-36(43)32(24-26-12-11-23-38-25-26)41-35(42)28-15-7-4-8-16-28/h3-25,34H,2H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b32-24-.

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

N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 628.75 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).