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

C28H27NO3S — CID 57145773

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

(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone (PubChem CID 57145773) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone.

Molecular Properties

• Compound Name: (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone
• PubChem CID: 57145773
• Molecular Formula: C28H27NO3S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.17
• IUPAC Name: (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone
• SMILES: CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccccc4)sc4cc(O)ccc34)cc2)C1
• InChI: InChI=1S/C28H27NO3S/c1-19-13-14-29(18-19)15-16-32-23-10-7-20(8-11-23)27(31)26-24-12-9-22(30)17-25(24)33-28(26)21-5-3-2-4-6-21/h2-12,17,19,30H,13-16,18H2,1H3
• InChIKey: RLTMNWPBDYIQNM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone (CID 57145773) is (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone.

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

The canonical SMILES for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone is CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccccc4)sc4cc(O)ccc34)cc2)C1.

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

The InChIKey is RLTMNWPBDYIQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-19-13-14-29(18-19)15-16-32-23-10-7-20(8-11-23)27(31)26-24-12-9-22(30)17-25(24)33-28(26)21-5-3-2-4-6-21/h2-12,17,19,30H,13-16,18H2,1H3.

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

(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone has a molecular weight of 457.60 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone is sourced from PubChem (CID 57145773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).