[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone

C27H24FINO4PS — CID 153334486

About [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone

[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone (PubChem CID 153334486) has the molecular formula C27H24FINO4PS and a molecular weight of 635.44 g/mol. Its IUPAC name is [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone
• PubChem CID: 153334486
• Molecular Formula: C27H24FINO4PS
• Molecular Weight: 635.44 g/mol
• Exact Mass: 635.02
• IUPAC Name: [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)c1sc2cc(OPI)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
• InChI: InChI=1S/C27H24FINO4PS/c28-15-18-16-30(17-18)12-13-32-20-6-8-21(9-7-20)33-26-23-11-10-22(34-35-29)14-24(23)36-27(26)25(31)19-4-2-1-3-5-19/h1-11,14,18,35H,12-13,15-17H2
• InChIKey: PYGWZXQXDBXEGL-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.44
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone?

The IUPAC name of [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone (CID 153334486) is [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone.

What is the SMILES notation for [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone?

The canonical SMILES for [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone is O=C(c1ccccc1)c1sc2cc(OPI)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1.

What is the InChIKey of [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone?

The InChIKey is PYGWZXQXDBXEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FINO4PS/c28-15-18-16-30(17-18)12-13-32-20-6-8-21(9-7-20)33-26-23-11-10-22(34-35-29)14-24(23)36-27(26)25(31)19-4-2-1-3-5-19/h1-11,14,18,35H,12-13,15-17H2.

What are the key properties of [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone?

[3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone has a molecular weight of 635.44 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 153334486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).