[3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

C33H34FNO3S — CID 147355957

About [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

[3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (PubChem CID 147355957) has the molecular formula C33H34FNO3S and a molecular weight of 543.70 g/mol. Its IUPAC name is [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
• PubChem CID: 147355957
• Molecular Formula: C33H34FNO3S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.22
• IUPAC Name: [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
• SMILES: C/C=C/CC1CN(CCOc2ccc(Oc3c(C(=O)c4c(C)cc(F)cc4C)sc4cc(C)ccc34)cc2)C1
• InChI: InChI=1S/C33H34FNO3S/c1-5-6-7-24-19-35(20-24)14-15-37-26-9-11-27(12-10-26)38-32-28-13-8-21(2)16-29(28)39-33(32)31(36)30-22(3)17-25(34)18-23(30)4/h5-6,8-13,16-18,24H,7,14-15,19-20H2,1-4H3/b6-5+
• InChIKey: DGHSNWYCKFXXKF-AATRIKPKSA-N
• XLogP: 8.27
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?

The IUPAC name of [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (CID 147355957) is [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.

What is the SMILES notation for [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?

The canonical SMILES for [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is C/C=C/CC1CN(CCOc2ccc(Oc3c(C(=O)c4c(C)cc(F)cc4C)sc4cc(C)ccc34)cc2)C1.

What is the InChIKey of [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?

The InChIKey is DGHSNWYCKFXXKF-AATRIKPKSA-N. The full InChI is InChI=1S/C33H34FNO3S/c1-5-6-7-24-19-35(20-24)14-15-37-26-9-11-27(12-10-26)38-32-28-13-8-21(2)16-29(28)39-33(32)31(36)30-22(3)17-25(34)18-23(30)4/h5-6,8-13,16-18,24H,7,14-15,19-20H2,1-4H3/b6-5+.

What are the key properties of [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?

[3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone has a molecular weight of 543.70 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[3-[(E)-but-2-enyl]azetidin-1-yl]ethoxy]phenoxy]-6-methyl-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is sourced from PubChem (CID 147355957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).