N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H26FN3O5S — CID 19320345

About N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320345) has the molecular formula C38H26FN3O5S and a molecular weight of 655.71 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320345
• Molecular Formula: C38H26FN3O5S
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.16
• IUPAC Name: N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C38H26FN3O5S/c39-25-18-16-23(17-19-25)20-32(42-37(46)24-8-2-1-3-9-24)38(47)40-26-10-6-11-27(21-26)48-22-33(43)41-31-15-7-14-30-34(31)36(45)29-13-5-4-12-28(29)35(30)44/h1-21H,22H2,(H,40,47)(H,41,43)(H,42,46)/b32-20+
• InChIKey: UXTMOPAYCULPHW-UZWMFBFFSA-N
• XLogP: 6.74
• TPSA: 121.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	6.74
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-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320345) is N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-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-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)c1)Nc1cccc2c1C(=O)c1ccccc1C2=O.

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

The InChIKey is UXTMOPAYCULPHW-UZWMFBFFSA-N. The full InChI is InChI=1S/C38H26FN3O5S/c39-25-18-16-23(17-19-25)20-32(42-37(46)24-8-2-1-3-9-24)38(47)40-26-10-6-11-27(21-26)48-22-33(43)41-31-15-7-14-30-34(31)36(45)29-13-5-4-12-28(29)35(30)44/h1-21H,22H2,(H,40,47)(H,41,43)(H,42,46)/b32-20+.

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

N-[(E)-3-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 655.71 g/mol, XLogP of 6.74, 9 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-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).