[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone

C29H28FNO3S — CID 122631792

About [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone

[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone (PubChem CID 122631792) has the molecular formula C29H28FNO3S and a molecular weight of 489.61 g/mol. Its IUPAC name is [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
• PubChem CID: 122631792
• Molecular Formula: C29H28FNO3S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.18
• IUPAC Name: [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
• SMILES: CCC1CN(CCOc2ccc(C(=O)c3c(-c4ccc(F)c(C)c4)sc4cc(O)ccc34)cc2)C1
• InChI: InChI=1S/C29H28FNO3S/c1-3-19-16-31(17-19)12-13-34-23-8-4-20(5-9-23)28(33)27-24-10-7-22(32)15-26(24)35-29(27)21-6-11-25(30)18(2)14-21/h4-11,14-15,19,32H,3,12-13,16-17H2,1-2H3
• InChIKey: UXNCSGVRQOEIFJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?

The IUPAC name of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone (CID 122631792) is [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone.

What is the SMILES notation for [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?

The canonical SMILES for [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone is CCC1CN(CCOc2ccc(C(=O)c3c(-c4ccc(F)c(C)c4)sc4cc(O)ccc34)cc2)C1.

What is the InChIKey of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?

The InChIKey is UXNCSGVRQOEIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3S/c1-3-19-16-31(17-19)12-13-34-23-8-4-20(5-9-23)28(33)27-24-10-7-22(32)15-26(24)35-29(27)21-6-11-25(30)18(2)14-21/h4-11,14-15,19,32H,3,12-13,16-17H2,1-2H3.

What are the key properties of [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone?

[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone has a molecular weight of 489.61 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 122631792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).