(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

C37H45N3O4S2 — CID 166924712

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 166924712) has the molecular formula C37H45N3O4S2 and a molecular weight of 659.92 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• PubChem CID: 166924712
• Molecular Formula: C37H45N3O4S2
• Molecular Weight: 659.92 g/mol
• Exact Mass: 659.29
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Nc3ccc(SCc4c(C)ncn4CC)cc3)c2)cc1
• InChI: InChI=1S/C37H45N3O4S2/c1-6-8-21-43-22-23-44-33-15-9-29(10-16-33)30-11-19-36(46(42)27(3)4)31(24-30)12-20-37(41)39-32-13-17-34(18-14-32)45-25-35-28(5)38-26-40(35)7-2/h9-20,24,26-27H,6-8,21-23,25H2,1-5H3,(H,39,41)/b20-12+
• InChIKey: NTQHGFFMOUCRGI-UDWIEESQSA-N
• XLogP: 8.53
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.92
LogP ≤ 5	8.53
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-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 166924712) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Nc3ccc(SCc4c(C)ncn4CC)cc3)c2)cc1.

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

The InChIKey is NTQHGFFMOUCRGI-UDWIEESQSA-N. The full InChI is InChI=1S/C37H45N3O4S2/c1-6-8-21-43-22-23-44-33-15-9-29(10-16-33)30-11-19-36(46(42)27(3)4)31(24-30)12-20-37(41)39-32-13-17-34(18-14-32)45-25-35-28(5)38-26-40(35)7-2/h9-20,24,26-27H,6-8,21-23,25H2,1-5H3,(H,39,41)/b20-12+.

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

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 659.92 g/mol, XLogP of 8.53, 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-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166924712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).