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

C44H31N3O5S — CID 19318941

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

N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19318941) has the molecular formula C44H31N3O5S and a molecular weight of 713.82 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-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]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19318941
• Molecular Formula: C44H31N3O5S
• Molecular Weight: 713.82 g/mol
• Exact Mass: 713.20
• IUPAC Name: N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C44H31N3O5S/c48-39-33-22-10-11-23-34(33)40(49)38-35(39)24-13-25-36(38)46-44(52)41(29-16-6-2-7-17-29)53-32-21-12-20-31(27-32)45-43(51)37(26-28-14-4-1-5-15-28)47-42(50)30-18-8-3-9-19-30/h1-27,41H,(H,45,51)(H,46,52)(H,47,50)/b37-26+
• InChIKey: VCWRCAZNJCRJQY-AVLPFNLUSA-N
• XLogP: 8.34
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.82
LogP ≤ 5	8.34
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]-3-oxo-1-phenylprop-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]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19318941) is N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-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]-3-oxo-1-phenylprop-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]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c2ccccc2)c1)/C(=C\c1ccccc1)NC(=O)c1ccccc1.

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

The InChIKey is VCWRCAZNJCRJQY-AVLPFNLUSA-N. The full InChI is InChI=1S/C44H31N3O5S/c48-39-33-22-10-11-23-34(33)40(49)38-35(39)24-13-25-36(38)46-44(52)41(29-16-6-2-7-17-29)53-32-21-12-20-31(27-32)45-43(51)37(26-28-14-4-1-5-15-28)47-42(50)30-18-8-3-9-19-30/h1-27,41H,(H,45,51)(H,46,52)(H,47,50)/b37-26+.

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

N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 713.82 g/mol, XLogP of 8.34, 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]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19318941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).