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

C34H39N3O4S — CID 146246996

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

(E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 146246996) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is (E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• PubChem CID: 146246996
• Molecular Formula: C34H39N3O4S
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.27
• IUPAC Name: (E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
• SMILES: CCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)c2)cc1
• InChI: InChI=1S/C34H39N3O4S/c1-4-18-37-25-35-23-30(37)24-42-32-14-10-29(11-15-32)36-34(38)17-9-28-22-27(8-16-33(28)39-3)26-6-12-31(13-7-26)41-21-20-40-19-5-2/h6-17,22-23,25H,4-5,18-21,24H2,1-3H3,(H,36,38)/b17-9+
• InChIKey: INSAAZZVXZATBO-RQZCQDPDSA-N
• XLogP: 7.72
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	7.72
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-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide (CID 146246996) is (E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is CCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(SCc4cncn4CCC)cc3)c2)cc1.

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

The InChIKey is INSAAZZVXZATBO-RQZCQDPDSA-N. The full InChI is InChI=1S/C34H39N3O4S/c1-4-18-37-25-35-23-30(37)24-42-32-14-10-29(11-15-32)36-34(38)17-9-28-22-27(8-16-33(28)39-3)26-6-12-31(13-7-26)41-21-20-40-19-5-2/h6-17,22-23,25H,4-5,18-21,24H2,1-3H3,(H,36,38)/b17-9+.

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

(E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 585.77 g/mol, XLogP of 7.72, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 146246996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).