3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

C30H34N2O4S — CID 59900451

About 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol (PubChem CID 59900451) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol.

Molecular Properties

• Compound Name: 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
• PubChem CID: 59900451
• Molecular Formula: C30H34N2O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.22
• IUPAC Name: 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
• SMILES: OCCNC(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
• InChI: InChI=1S/C30H34N2O4S/c33-18-14-31-29(21-6-11-25(12-7-21)36-19-17-32-15-2-1-3-16-32)28-26-13-10-24(35)20-27(26)37-30(28)22-4-8-23(34)9-5-22/h4-13,20,29,31,33-35H,1-3,14-19H2
• InChIKey: AVPVGLXAKGAFKL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 85.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?

The IUPAC name of 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol (CID 59900451) is 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol.

What is the SMILES notation for 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?

The canonical SMILES for 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol is OCCNC(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.

What is the InChIKey of 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?

The InChIKey is AVPVGLXAKGAFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c33-18-14-31-29(21-6-11-25(12-7-21)36-19-17-32-15-2-1-3-16-32)28-26-13-10-24(35)20-27(26)37-30(28)22-4-8-23(34)9-5-22/h4-13,20,29,31,33-35H,1-3,14-19H2.

What are the key properties of 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol?

3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol has a molecular weight of 518.68 g/mol, XLogP of 5.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-hydroxyethylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 59900451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).