[6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C29H29NO4S — CID 10791154

About [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 10791154) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

• Compound Name: [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
• PubChem CID: 10791154
• Molecular Formula: C29H29NO4S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.18
• IUPAC Name: [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
• SMILES: Cc1cc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)ccc1O
• InChI: InChI=1S/C29H29NO4S/c1-19-17-21(7-12-25(19)32)29-27(24-11-8-22(31)18-26(24)35-29)28(33)20-5-9-23(10-6-20)34-16-15-30-13-3-2-4-14-30/h5-12,17-18,31-32H,2-4,13-16H2,1H3
• InChIKey: UJAZLJYGTKUQPF-UHFFFAOYSA-N
• XLogP: 6.38
• 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	487.62
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 10791154) is [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

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

The canonical SMILES for [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is Cc1cc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)ccc1O.

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

The InChIKey is UJAZLJYGTKUQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-19-17-21(7-12-25(19)32)29-27(24-11-8-22(31)18-26(24)35-29)28(33)20-5-9-23(10-6-20)34-16-15-30-13-3-2-4-14-30/h5-12,17-18,31-32H,2-4,13-16H2,1H3.

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

[6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 487.62 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-(4-hydroxy-3-methylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 10791154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).