N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C38H42N4O4S — CID 19308672

About N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308672) has the molecular formula C38H42N4O4S and a molecular weight of 650.85 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308672
• Molecular Formula: C38H42N4O4S
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.29
• IUPAC Name: N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C38H42N4O4S/c1-5-7-24-46-32-22-18-29(19-23-32)39-38(45)35(6-2)47-33-15-11-14-30(26-33)40-37(44)34(41-36(43)28-12-9-8-10-13-28)25-27-16-20-31(21-17-27)42(3)4/h8-23,25-26,35H,5-7,24H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)/b34-25+
• InChIKey: OSPCVXJZZJRYMS-YQCHCMBFSA-N
• XLogP: 7.85
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 19308672) is N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCCCOc1ccc(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OSPCVXJZZJRYMS-YQCHCMBFSA-N. The full InChI is InChI=1S/C38H42N4O4S/c1-5-7-24-46-32-22-18-29(19-23-32)39-38(45)35(6-2)47-33-15-11-14-30(26-33)40-37(44)34(41-36(43)28-12-9-8-10-13-28)25-27-16-20-31(21-17-27)42(3)4/h8-23,25-26,35H,5-7,24H2,1-4H3,(H,39,45)(H,40,44)(H,41,43)/b34-25+.

What are the key properties of N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 650.85 g/mol, XLogP of 7.85, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(4-butoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).