[4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone

C29H27NO4S — CID 142707172

About [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone

[4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (PubChem CID 142707172) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
• PubChem CID: 142707172
• Molecular Formula: C29H27NO4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.17
• IUPAC Name: [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
• SMILES: O=C(c1ccc(OCCC2CC3CCN2C3)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
• InChI: InChI=1S/C29H27NO4S/c31-22-5-1-20(2-6-22)29-27(25-10-7-23(32)16-26(25)35-29)28(33)19-3-8-24(9-4-19)34-14-12-21-15-18-11-13-30(21)17-18/h1-10,16,18,21,31-32H,11-15,17H2
• InChIKey: VHXFWSCHLAAEBP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?

The IUPAC name of [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone (CID 142707172) is [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone.

What is the SMILES notation for [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?

The canonical SMILES for [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is O=C(c1ccc(OCCC2CC3CCN2C3)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.

What is the InChIKey of [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?

The InChIKey is VHXFWSCHLAAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c31-22-5-1-20(2-6-22)29-27(25-10-7-23(32)16-26(25)35-29)28(33)19-3-8-24(9-4-19)34-14-12-21-15-18-11-13-30(21)17-18/h1-10,16,18,21,31-32H,11-15,17H2.

What are the key properties of [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone?

[4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone has a molecular weight of 485.61 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-azabicyclo[2.2.1]heptan-2-yl)ethoxy]phenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone is sourced from PubChem (CID 142707172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).