(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

C36H43N3O5S — CID 146247229

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 146247229) has the molecular formula C36H43N3O5S and a molecular weight of 629.82 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• PubChem CID: 146247229
• Molecular Formula: C36H43N3O5S
• Molecular Weight: 629.82 g/mol
• Exact Mass: 629.29
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2ccc(OCC)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C36H43N3O5S/c1-5-8-21-42-22-23-44-32-15-9-28(10-16-32)29-11-19-35(43-7-3)30(24-29)12-20-36(40)38-31-13-17-33(18-14-31)45(41)25-34-27(4)37-26-39(34)6-2/h9-20,24,26H,5-8,21-23,25H2,1-4H3,(H,38,40)/b20-12+/t45-/m1/s1
• InChIKey: SWXWIROQTDETKZ-PUYODZKZSA-N
• XLogP: 7.43
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.82
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide (CID 146247229) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(OCC)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.

What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

The InChIKey is SWXWIROQTDETKZ-PUYODZKZSA-N. The full InChI is InChI=1S/C36H43N3O5S/c1-5-8-21-42-22-23-44-32-15-9-28(10-16-32)29-11-19-35(43-7-3)30(24-29)12-20-36(40)38-31-13-17-33(18-14-31)45(41)25-34-27(4)37-26-39(34)6-2/h9-20,24,26H,5-8,21-23,25H2,1-4H3,(H,38,40)/b20-12+/t45-/m1/s1.

What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide?

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 629.82 g/mol, XLogP of 7.43, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146247229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).