N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C37H30N4O3S — CID 22193418

About N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22193418) has the molecular formula C37H30N4O3S and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22193418
• Molecular Formula: C37H30N4O3S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.20
• IUPAC Name: N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H30N4O3S/c42-35(41-33-14-6-4-10-27(33)16-17-28-11-5-7-15-34(28)41)25-45-31-20-18-30(19-21-31)39-37(44)32(23-26-9-8-22-38-24-26)40-36(43)29-12-2-1-3-13-29/h1-15,18-24H,16-17,25H2,(H,39,44)(H,40,43)/b32-23-
• InChIKey: XZPLFFILYULUHU-SJIPCVTESA-N
• XLogP: 7.05
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22193418) is N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SCC(=O)N2c3ccccc3CCc3ccccc32)cc1)/C(=C/c1cccnc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is XZPLFFILYULUHU-SJIPCVTESA-N. The full InChI is InChI=1S/C37H30N4O3S/c42-35(41-33-14-6-4-10-27(33)16-17-28-11-5-7-15-34(28)41)25-45-31-20-18-30(19-21-31)39-37(44)32(23-26-9-8-22-38-24-26)40-36(43)29-12-2-1-3-13-29/h1-15,18-24H,16-17,25H2,(H,39,44)(H,40,43)/b32-23-.

What are the key properties of N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 610.74 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).