(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide

C33H36FN3O3S — CID 166924675

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide (PubChem CID 166924675) has the molecular formula C33H36FN3O3S and a molecular weight of 573.73 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide
• PubChem CID: 166924675
• Molecular Formula: C33H36FN3O3S
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.25
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2ccc(F)c(/C=C/C(=O)Nc3ccc(Sc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C33H36FN3O3S/c1-3-5-19-39-20-21-40-29-12-6-25(7-13-29)26-8-16-31(34)27(22-26)9-17-32(38)36-28-10-14-30(15-11-28)41-33-23-35-24-37(33)18-4-2/h6-17,22-24H,3-5,18-21H2,1-2H3,(H,36,38)/b17-9+
• InChIKey: XSPMEAKAWIBJIA-RQZCQDPDSA-N
• XLogP: 8.10
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
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 (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide (CID 166924675) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(F)c(/C=C/C(=O)Nc3ccc(Sc4cncn4CCC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide?

The InChIKey is XSPMEAKAWIBJIA-RQZCQDPDSA-N. The full InChI is InChI=1S/C33H36FN3O3S/c1-3-5-19-39-20-21-40-29-12-6-25(7-13-29)26-8-16-31(34)27(22-26)9-17-32(38)36-28-10-14-30(15-11-28)41-33-23-35-24-37(33)18-4-2/h6-17,22-24H,3-5,18-21H2,1-2H3,(H,36,38)/b17-9+.

What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide?

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide has a molecular weight of 573.73 g/mol, XLogP of 8.10, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-(3-propylimidazol-4-yl)sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 166924675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).