4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid

C26H27NO5S — CID 159072096

About 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 159072096) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 159072096
• Molecular Formula: C26H27NO5S
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.16
• IUPAC Name: 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid
• SMILES: O=C(CCCNC(=O)c1ccc2sccc2c1)c1ccc(OC2CCC(C(=O)O)CC2)cc1
• InChI: InChI=1S/C26H27NO5S/c28-23(2-1-14-27-25(29)20-7-12-24-19(16-20)13-15-33-24)17-3-8-21(9-4-17)32-22-10-5-18(6-11-22)26(30)31/h3-4,7-9,12-13,15-16,18,22H,1-2,5-6,10-11,14H2,(H,27,29)(H,30,31)
• InChIKey: JZTZNNNMZVMGNC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid (CID 159072096) is 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid is O=C(CCCNC(=O)c1ccc2sccc2c1)c1ccc(OC2CCC(C(=O)O)CC2)cc1.

What is the InChIKey of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

The InChIKey is JZTZNNNMZVMGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c28-23(2-1-14-27-25(29)20-7-12-24-19(16-20)13-15-33-24)17-3-8-21(9-4-17)32-22-10-5-18(6-11-22)26(30)31/h3-4,7-9,12-13,15-16,18,22H,1-2,5-6,10-11,14H2,(H,27,29)(H,30,31).

What are the key properties of 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid?

4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 465.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1-benzothiophene-5-carbonylamino)butanoyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159072096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).