(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

C33H37N3O3S — CID 146247211

About (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 146247211) has the molecular formula C33H37N3O3S and a molecular weight of 555.74 g/mol. Its IUPAC name is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• PubChem CID: 146247211
• Molecular Formula: C33H37N3O3S
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.26
• IUPAC Name: (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(SCc4cncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C33H37N3O3S/c1-3-5-19-38-20-21-39-31-14-10-27(11-15-31)28-8-6-7-26(22-28)9-18-33(37)35-29-12-16-32(17-13-29)40-24-30-23-34-25-36(30)4-2/h6-18,22-23,25H,3-5,19-21,24H2,1-2H3,(H,35,37)/b18-9+
• InChIKey: JCQPXESYYDUMPA-GIJQJNRQSA-N
• XLogP: 7.71
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.71
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-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 146247211) is (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Nc3ccc(SCc4cncn4CC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The InChIKey is JCQPXESYYDUMPA-GIJQJNRQSA-N. The full InChI is InChI=1S/C33H37N3O3S/c1-3-5-19-38-20-21-39-31-14-10-27(11-15-31)28-8-6-7-26(22-28)9-18-33(37)35-29-12-16-32(17-13-29)40-24-30-23-34-25-36(30)4-2/h6-18,22-23,25H,3-5,19-21,24H2,1-2H3,(H,35,37)/b18-9+.

What are the key properties of (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 555.74 g/mol, XLogP of 7.71, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(3-ethylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146247211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).