N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H30BrN3O4S — CID 22190986

About N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190986) has the molecular formula C38H30BrN3O4S and a molecular weight of 704.65 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22190986
• Molecular Formula: C38H30BrN3O4S
• Molecular Weight: 704.65 g/mol
• Exact Mass: 703.11
• IUPAC Name: N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C38H30BrN3O4S/c1-25(43)27-15-17-31(18-16-27)41-38(46)35(28-10-4-2-5-11-28)47-33-21-19-32(20-22-33)40-37(45)34(24-26-9-8-14-30(39)23-26)42-36(44)29-12-6-3-7-13-29/h2-24,35H,1H3,(H,40,45)(H,41,46)(H,42,44)/b34-24-
• InChIKey: ZXVOEUSANICYIC-BCJTWVECSA-N
• XLogP: 8.53
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.65
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
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-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22190986) is N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(=O)c1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZXVOEUSANICYIC-BCJTWVECSA-N. The full InChI is InChI=1S/C38H30BrN3O4S/c1-25(43)27-15-17-31(18-16-27)41-38(46)35(28-10-4-2-5-11-28)47-33-21-19-32(20-22-33)40-37(45)34(24-26-9-8-14-30(39)23-26)42-36(44)29-12-6-3-7-13-29/h2-24,35H,1H3,(H,40,45)(H,41,46)(H,42,44)/b34-24-.

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

N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 704.65 g/mol, XLogP of 8.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).