1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid

C29H33NO7S — CID 142071930

About 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid

1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid (PubChem CID 142071930) has the molecular formula C29H33NO7S and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid
• PubChem CID: 142071930
• Molecular Formula: C29H33NO7S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.20
• IUPAC Name: 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid
• SMILES: C=C(O)C(=O)O.COc1ccc2cc(C3CCN(CC(O)COc4cccc5occc45)C(C)C3)sc2c1
• InChI: InChI=1S/C26H29NO4S.C3H4O3/c1-17-12-19(25-13-18-6-7-21(29-2)14-26(18)32-25)8-10-27(17)15-20(28)16-31-24-5-3-4-23-22(24)9-11-30-23;1-2(4)3(5)6/h3-7,9,11,13-14,17,19-20,28H,8,10,12,15-16H2,1-2H3;4H,1H2,(H,5,6)
• InChIKey: IUBKMSFHIXFWJE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid?

The IUPAC name of 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid (CID 142071930) is 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid.

What is the SMILES notation for 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid?

The canonical SMILES for 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid is C=C(O)C(=O)O.COc1ccc2cc(C3CCN(CC(O)COc4cccc5occc45)C(C)C3)sc2c1.

What is the InChIKey of 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid?

The InChIKey is IUBKMSFHIXFWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S.C3H4O3/c1-17-12-19(25-13-18-6-7-21(29-2)14-26(18)32-25)8-10-27(17)15-20(28)16-31-24-5-3-4-23-22(24)9-11-30-23;1-2(4)3(5)6/h3-7,9,11,13-14,17,19-20,28H,8,10,12,15-16H2,1-2H3;4H,1H2,(H,5,6).

What are the key properties of 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid?

1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid has a molecular weight of 539.65 g/mol, XLogP of 5.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-4-yloxy)-3-[4-(6-methoxy-1-benzothiophen-2-yl)-2-methylpiperidin-1-yl]propan-2-ol;2-hydroxyprop-2-enoic acid is sourced from PubChem (CID 142071930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).