[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone

C29H27NO4S — CID 175934196

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone (PubChem CID 175934196) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone.

Molecular Properties

• Compound Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone
• PubChem CID: 175934196
• Molecular Formula: C29H27NO4S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.17
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone
• SMILES: C=CCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
• InChI: InChI=1S/C29H27NO4S/c1-2-15-30-16-13-24(14-17-30)34-23-10-5-19(6-11-23)28(33)27-25-12-9-22(32)18-26(25)35-29(27)20-3-7-21(31)8-4-20/h2-12,18,24,31-32H,1,13-17H2
• InChIKey: QFHIJZBZQIXZRX-UHFFFAOYSA-N
• XLogP: 6.24
• 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	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone?

The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone (CID 175934196) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone.

What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone?

The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone is C=CCN1CCC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1.

What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone?

The InChIKey is QFHIJZBZQIXZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-2-15-30-16-13-24(14-17-30)34-23-10-5-19(6-11-23)28(33)27-25-12-9-22(32)18-26(25)35-29(27)20-3-7-21(31)8-4-20/h2-12,18,24,31-32H,1,13-17H2.

What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone?

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone has a molecular weight of 485.61 g/mol, XLogP of 6.24, 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-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-prop-2-enylpiperidin-4-yl)oxyphenyl]methanone is sourced from PubChem (CID 175934196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).