[3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

C27H26FNO4S — CID 166984246

About [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone

[3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 166984246) has the molecular formula C27H26FNO4S and a molecular weight of 479.57 g/mol. Its IUPAC name is [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
• PubChem CID: 166984246
• Molecular Formula: C27H26FNO4S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.16
• IUPAC Name: [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
• SMILES: C=C(/C=C\C(=C)Oc1c(C(=O)c2ccccc2)sc2cc(O)ccc12)OCCN1CC(CF)C1
• InChI: InChI=1S/C27H26FNO4S/c1-18(32-13-12-29-16-20(15-28)17-29)8-9-19(2)33-26-23-11-10-22(30)14-24(23)34-27(26)25(31)21-6-4-3-5-7-21/h3-11,14,20,30H,1-2,12-13,15-17H2/b9-8-
• InChIKey: LFQLBVXDWSXNHK-HJWRWDBZSA-N
• XLogP: 5.72
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?

The IUPAC name of [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone (CID 166984246) is [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone.

What is the SMILES notation for [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?

The canonical SMILES for [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is C=C(/C=C\C(=C)Oc1c(C(=O)c2ccccc2)sc2cc(O)ccc12)OCCN1CC(CF)C1.

What is the InChIKey of [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?

The InChIKey is LFQLBVXDWSXNHK-HJWRWDBZSA-N. The full InChI is InChI=1S/C27H26FNO4S/c1-18(32-13-12-29-16-20(15-28)17-29)8-9-19(2)33-26-23-11-10-22(30)14-24(23)34-27(26)25(31)21-6-4-3-5-7-21/h3-11,14,20,30H,1-2,12-13,15-17H2/b9-8-.

What are the key properties of [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone?

[3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 479.57 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3Z)-5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]hexa-1,3,5-trien-2-yl]oxy-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 166984246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).