[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid

C30H28F3NO7S — CID 67982879

About [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 67982879) has the molecular formula C30H28F3NO7S and a molecular weight of 603.62 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67982879
• Molecular Formula: C30H28F3NO7S
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.15
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: COCCCN1CC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H27NO5S.C2HF3O2/c1-33-14-2-13-29-16-23(17-29)34-22-10-5-18(6-11-22)27(32)26-24-12-9-21(31)15-25(24)35-28(26)19-3-7-20(30)8-4-19;3-2(4,5)1(6)7/h3-12,15,23,30-31H,2,13-14,16-17H2,1H3;(H,6,7)
• InChIKey: KZNYXQPWBRPDNT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 116.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid (CID 67982879) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid is COCCCN1CC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is KZNYXQPWBRPDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5S.C2HF3O2/c1-33-14-2-13-29-16-23(17-29)34-22-10-5-18(6-11-22)27(32)26-24-12-9-21(31)15-25(24)35-28(26)19-3-7-20(30)8-4-19;3-2(4,5)1(6)7/h3-12,15,23,30-31H,2,13-14,16-17H2,1H3;(H,6,7).

What are the key properties of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid?

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 603.62 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[1-(3-methoxypropyl)azetidin-3-yl]oxyphenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67982879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).