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

C46H35N3O7S — CID 19319589

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319589) has the molecular formula C46H35N3O7S and a molecular weight of 773.87 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319589
• Molecular Formula: C46H35N3O7S
• Molecular Weight: 773.87 g/mol
• Exact Mass: 773.22
• IUPAC Name: N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)c3ccccc3)c2)c1OC
• InChI: InChI=1S/C46H35N3O7S/c1-55-38-25-11-18-30(42(38)56-2)26-37(49-44(52)29-16-7-4-8-17-29)45(53)47-31-19-12-20-32(27-31)57-43(28-14-5-3-6-15-28)46(54)48-36-24-13-23-35-39(36)41(51)34-22-10-9-21-33(34)40(35)50/h3-27,43H,1-2H3,(H,47,53)(H,48,54)(H,49,52)/b37-26+
• InChIKey: NYBQHTSGGKWCOO-AVLPFNLUSA-N
• XLogP: 8.36
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.87
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319589) is N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)c3ccccc3)c2)c1OC.

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

The InChIKey is NYBQHTSGGKWCOO-AVLPFNLUSA-N. The full InChI is InChI=1S/C46H35N3O7S/c1-55-38-25-11-18-30(42(38)56-2)26-37(49-44(52)29-16-7-4-8-17-29)45(53)47-31-19-12-20-32(27-31)57-43(28-14-5-3-6-15-28)46(54)48-36-24-13-23-35-39(36)41(51)34-22-10-9-21-33(34)40(35)50/h3-27,43H,1-2H3,(H,47,53)(H,48,54)(H,49,52)/b37-26+.

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

N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 773.87 g/mol, XLogP of 8.36, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dimethoxyphenyl)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).