N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C39H28BrN3O5S — CID 19715398

About N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19715398) has the molecular formula C39H28BrN3O5S and a molecular weight of 730.64 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19715398
• Molecular Formula: C39H28BrN3O5S
• Molecular Weight: 730.64 g/mol
• Exact Mass: 729.09
• IUPAC Name: N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C39H28BrN3O5S/c1-23(37(46)42-32-16-8-15-31-34(32)36(45)30-14-6-5-13-29(30)35(31)44)49-28-19-17-27(18-20-28)41-39(48)33(22-24-9-7-12-26(40)21-24)43-38(47)25-10-3-2-4-11-25/h2-23H,1H3,(H,41,48)(H,42,46)(H,43,47)/b33-22-
• InChIKey: CTKDEQWIGJSMNV-NVMPUMLXSA-N
• XLogP: 7.75
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19715398) is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CTKDEQWIGJSMNV-NVMPUMLXSA-N. The full InChI is InChI=1S/C39H28BrN3O5S/c1-23(37(46)42-32-16-8-15-31-34(32)36(45)30-14-6-5-13-29(30)35(31)44)49-28-19-17-27(18-20-28)41-39(48)33(22-24-9-7-12-26(40)21-24)43-38(47)25-10-3-2-4-11-25/h2-23H,1H3,(H,41,48)(H,42,46)(H,43,47)/b33-22-.

What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 730.64 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19715398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).