N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C39H43N3O7S — CID 19314432

About N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314432) has the molecular formula C39H43N3O7S and a molecular weight of 697.85 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314432
• Molecular Formula: C39H43N3O7S
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.28
• IUPAC Name: N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CCCCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C39H43N3O7S/c1-6-8-21-49-30-19-17-28(18-20-30)40-39(45)35(7-2)50-31-16-12-15-29(25-31)41-38(44)32(42-37(43)27-13-10-9-11-14-27)22-26-23-33(46-3)36(48-5)34(24-26)47-4/h9-20,22-25,35H,6-8,21H2,1-5H3,(H,40,45)(H,41,44)(H,42,43)/b32-22+
• InChIKey: KWRJQLUOWIJNSC-WEMUVCOSSA-N
• XLogP: 7.81
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314432) is N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)NC(=O)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is KWRJQLUOWIJNSC-WEMUVCOSSA-N. The full InChI is InChI=1S/C39H43N3O7S/c1-6-8-21-49-30-19-17-28(18-20-30)40-39(45)35(7-2)50-31-16-12-15-29(25-31)41-38(44)32(42-37(43)27-13-10-9-11-14-27)22-26-23-33(46-3)36(48-5)34(24-26)47-4/h9-20,22-25,35H,6-8,21H2,1-5H3,(H,40,45)(H,41,44)(H,42,43)/b32-22+.

What are the key properties of N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 697.85 g/mol, XLogP of 7.81, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).