[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

C33H37N3O11P2S — CID 11343168

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid (PubChem CID 11343168) has the molecular formula C33H37N3O11P2S and a molecular weight of 745.68 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid.

Molecular Properties

• Compound Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
• PubChem CID: 11343168
• Molecular Formula: C33H37N3O11P2S
• Molecular Weight: 745.68 g/mol
• Exact Mass: 745.16
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
• SMILES: O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
• InChI: InChI=1S/C28H27NO4S.C5H10N2O7P2/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h4-13,18,30-31H,1-3,14-17H2;1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
• InChIKey: NHWSIGZFYUJMIV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 223.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?

The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid (CID 11343168) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid.

What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?

The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid is O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O.

What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?

The InChIKey is NHWSIGZFYUJMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S.C5H10N2O7P2/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h4-13,18,30-31H,1-3,14-17H2;1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14).

What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid?

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid has a molecular weight of 745.68 g/mol, XLogP of 4.96, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid is sourced from PubChem (CID 11343168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).