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

C34H38ClN3O3S — CID 146246908

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

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 146246908) has the molecular formula C34H38ClN3O3S and a molecular weight of 604.22 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• PubChem CID: 146246908
• Molecular Formula: C34H38ClN3O3S
• Molecular Weight: 604.22 g/mol
• Exact Mass: 603.23
• IUPAC Name: (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• SMILES: CCCCOCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C34H38ClN3O3S/c1-3-5-19-40-20-21-41-31-12-6-26(7-13-31)27-8-16-33(35)28(22-27)9-17-34(39)37-29-10-14-32(15-11-29)42-24-30-23-36-25-38(30)18-4-2/h6-17,22-23,25H,3-5,18-21,24H2,1-2H3,(H,37,39)/b17-9+
• InChIKey: SPQPEELAKUXSRN-RQZCQDPDSA-N
• XLogP: 8.75
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.22
LogP ≤ 5	8.75
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-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 146246908) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(Cl)c(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)c2)cc1.

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

The InChIKey is SPQPEELAKUXSRN-RQZCQDPDSA-N. The full InChI is InChI=1S/C34H38ClN3O3S/c1-3-5-19-40-20-21-41-31-12-6-26(7-13-31)27-8-16-33(35)28(22-27)9-17-34(39)37-29-10-14-32(15-11-29)42-24-30-23-36-25-38(30)18-4-2/h6-17,22-23,25H,3-5,18-21,24H2,1-2H3,(H,37,39)/b17-9+.

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

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 604.22 g/mol, XLogP of 8.75, 16 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-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146246908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).