ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate

C26H21FN2O3S — CID 134288119

About ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate

ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate (PubChem CID 134288119) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate.

Molecular Properties

• Compound Name: ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate
• PubChem CID: 134288119
• Molecular Formula: C26H21FN2O3S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.13
• IUPAC Name: ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate
• SMILES: [H]/N=C(/C=C/c1ccc(Oc2c(-c3ccc(F)cc3C)sc3cc(O)ccc23)cc1)O/C(C)=N/[H]
• InChI: InChI=1S/C26H21FN2O3S/c1-15-13-18(27)6-10-21(15)26-25(22-11-7-19(30)14-23(22)33-26)32-20-8-3-17(4-9-20)5-12-24(29)31-16(2)28/h3-14,28-30H,1-2H3/b12-5+,28-16+,29-24-
• InChIKey: JVBRWHNAJBVZMA-XINZIFCHSA-N
• XLogP: 7.52
• TPSA: 86.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate?

The IUPAC name of ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate (CID 134288119) is ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate.

What is the SMILES notation for ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate?

The canonical SMILES for ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate is [H]/N=C(/C=C/c1ccc(Oc2c(-c3ccc(F)cc3C)sc3cc(O)ccc23)cc1)O/C(C)=N/[H].

What is the InChIKey of ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate?

The InChIKey is JVBRWHNAJBVZMA-XINZIFCHSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c1-15-13-18(27)6-10-21(15)26-25(22-11-7-19(30)14-23(22)33-26)32-20-8-3-17(4-9-20)5-12-24(29)31-16(2)28/h3-14,28-30H,1-2H3/b12-5+,28-16+,29-24-.

What are the key properties of ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate?

ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate has a molecular weight of 460.53 g/mol, XLogP of 7.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl (E)-3-[4-[[2-(4-fluoro-2-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enimidate is sourced from PubChem (CID 134288119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).