(2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one

C29H31NO4S — CID 89269734

About (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one

(2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one (PubChem CID 89269734) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
• PubChem CID: 89269734
• Molecular Formula: C29H31NO4S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.20
• IUPAC Name: (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one
• SMILES: C=C/C(=C\C=C(/C)OCCN1CCCCC1)C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
• InChI: InChI=1S/C29H31NO4S/c1-3-21(8-7-20(2)34-18-17-30-15-5-4-6-16-30)28(33)27-25-14-13-24(32)19-26(25)35-29(27)22-9-11-23(31)12-10-22/h3,7-14,19,31-32H,1,4-6,15-18H2,2H3/b20-7+,21-8+
• InChIKey: ZAVZDUPBYFQIKE-BPYXDGQXSA-N
• XLogP: 6.68
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?

The IUPAC name of (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one (CID 89269734) is (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one.

What is the SMILES notation for (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?

The canonical SMILES for (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one is C=C/C(=C\C=C(/C)OCCN1CCCCC1)C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.

What is the InChIKey of (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?

The InChIKey is ZAVZDUPBYFQIKE-BPYXDGQXSA-N. The full InChI is InChI=1S/C29H31NO4S/c1-3-21(8-7-20(2)34-18-17-30-15-5-4-6-16-30)28(33)27-25-14-13-24(32)19-26(25)35-29(27)22-9-11-23(31)12-10-22/h3,7-14,19,31-32H,1,4-6,15-18H2,2H3/b20-7+,21-8+.

What are the key properties of (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one?

(2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one has a molecular weight of 489.64 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-2-ethenyl-1-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-5-(2-piperidin-1-ylethoxy)hexa-2,4-dien-1-one is sourced from PubChem (CID 89269734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).