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

C29H26F3NO6S — CID 67983728

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 67983728) has the molecular formula C29H26F3NO6S and a molecular weight of 573.59 g/mol. Its IUPAC name is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67983728
• Molecular Formula: C29H26F3NO6S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.14
• IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CCCN1CC(Oc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25NO4S.C2HF3O2/c1-2-13-28-15-22(16-28)32-21-10-5-17(6-11-21)26(31)25-23-12-9-20(30)14-24(23)33-27(25)18-3-7-19(29)8-4-18;3-2(4,5)1(6)7/h3-12,14,22,29-30H,2,13,15-16H2,1H3;(H,6,7)
• InChIKey: IAGBPIYKXRZUGO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 107.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid (CID 67983728) is [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-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-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid is CCCN1CC(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-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is IAGBPIYKXRZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S.C2HF3O2/c1-2-13-28-15-22(16-28)32-21-10-5-17(6-11-21)26(31)25-23-12-9-20(30)14-24(23)33-27(25)18-3-7-19(29)8-4-18;3-2(4,5)1(6)7/h3-12,14,22,29-30H,2,13,15-16H2,1H3;(H,6,7).

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

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 573.59 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(1-propylazetidin-3-yl)oxyphenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67983728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).