N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C44H30FN3O5S — CID 19320309

About N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320309) has the molecular formula C44H30FN3O5S and a molecular weight of 731.81 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320309
• Molecular Formula: C44H30FN3O5S
• Molecular Weight: 731.81 g/mol
• Exact Mass: 731.19
• IUPAC Name: N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2)c1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1
• InChI: InChI=1S/C44H30FN3O5S/c45-35-23-10-7-17-29(35)25-37(48-42(51)28-15-5-2-6-16-28)43(52)46-30-18-11-19-31(26-30)54-41(27-13-3-1-4-14-27)44(53)47-36-24-12-22-34-38(36)40(50)33-21-9-8-20-32(33)39(34)49/h1-26,41H,(H,46,52)(H,47,53)(H,48,51)/b37-25+
• InChIKey: RFPONNIAGKMHLE-AUGOTPMTSA-N
• XLogP: 8.48
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.81
LogP ≤ 5	8.48
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-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320309) is N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2)c1)/C(=C\c1ccccc1F)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RFPONNIAGKMHLE-AUGOTPMTSA-N. The full InChI is InChI=1S/C44H30FN3O5S/c45-35-23-10-7-17-29(35)25-37(48-42(51)28-15-5-2-6-16-28)43(52)46-30-18-11-19-31(26-30)54-41(27-13-3-1-4-14-27)44(53)47-36-24-12-22-34-38(36)40(50)33-21-9-8-20-32(33)39(34)49/h1-26,41H,(H,46,52)(H,47,53)(H,48,51)/b37-25+.

What are the key properties of N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 731.81 g/mol, XLogP of 8.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).