N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

C45H41N3O5S — CID 19058954

About N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19058954) has the molecular formula C45H41N3O5S and a molecular weight of 735.91 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19058954
• Molecular Formula: C45H41N3O5S
• Molecular Weight: 735.91 g/mol
• Exact Mass: 735.28
• IUPAC Name: N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C45H41N3O5S/c1-3-4-29-52-37-23-19-35(20-24-37)47-45(51)42(33-11-7-5-8-12-33)54-39-26-21-36(22-27-39)46-44(50)40(48-43(49)34-13-9-6-10-14-34)30-38-25-28-41(53-38)32-17-15-31(2)16-18-32/h5-28,30,42H,3-4,29H2,1-2H3,(H,46,50)(H,47,51)(H,48,49)/b40-30-
• InChIKey: BTOYEIPBLOOKJJ-DFGGBBJBSA-N
• XLogP: 10.32
• TPSA: 109.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.91
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 19058954) is N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3ccc(-c4ccc(C)cc4)o3)NC(=O)c3ccccc3)cc2)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BTOYEIPBLOOKJJ-DFGGBBJBSA-N. The full InChI is InChI=1S/C45H41N3O5S/c1-3-4-29-52-37-23-19-35(20-24-37)47-45(51)42(33-11-7-5-8-12-33)54-39-26-21-36(22-27-39)46-44(50)40(48-43(49)34-13-9-6-10-14-34)30-38-25-28-41(53-38)32-17-15-31(2)16-18-32/h5-28,30,42H,3-4,29H2,1-2H3,(H,46,50)(H,47,51)(H,48,49)/b40-30-.

What are the key properties of N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 735.91 g/mol, XLogP of 10.32, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-[5-(4-methylphenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19058954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).