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

C28H27NO4S — CID 56976026

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

(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone (PubChem CID 56976026) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone.

Molecular Properties

• Compound Name: (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone
• PubChem CID: 56976026
• Molecular Formula: C28H27NO4S
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.17
• IUPAC Name: (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone
• SMILES: O=C(c1ccc(OCCN2CCC(O)CC2)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12
• InChI: InChI=1S/C28H27NO4S/c30-21-12-14-29(15-13-21)16-17-33-23-9-6-19(7-10-23)27(32)26-24-11-8-22(31)18-25(24)34-28(26)20-4-2-1-3-5-20/h1-11,18,21,30-31H,12-17H2
• InChIKey: JSXNAKPTIDNQRK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone (CID 56976026) is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone.

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

The canonical SMILES for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone is O=C(c1ccc(OCCN2CCC(O)CC2)cc1)c1c(-c2ccccc2)sc2cc(O)ccc12.

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

The InChIKey is JSXNAKPTIDNQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c30-21-12-14-29(15-13-21)16-17-33-23-9-6-19(7-10-23)27(32)26-24-11-8-22(31)18-25(24)34-28(26)20-4-2-1-3-5-20/h1-11,18,21,30-31H,12-17H2.

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

(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone has a molecular weight of 473.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]methanone is sourced from PubChem (CID 56976026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).