[2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone

C26H31ClN2O5S — CID 69148937

About [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone

[2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone (PubChem CID 69148937) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone
• PubChem CID: 69148937
• Molecular Formula: C26H31ClN2O5S
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.16
• IUPAC Name: [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone
• SMILES: O=C(c1ccc(O)cc1OC[C@@H](O)CN1CC[C@@]2(Cc3ccccc3O2)CC1Cl)N1CCSCC1
• InChI: InChI=1S/C26H31ClN2O5S/c27-24-15-26(14-18-3-1-2-4-22(18)34-26)7-8-29(24)16-20(31)17-33-23-13-19(30)5-6-21(23)25(32)28-9-11-35-12-10-28/h1-6,13,20,24,30-31H,7-12,14-17H2/t20-,24?,26+/m0/s1
• InChIKey: RMAAWMWCTMUZAA-KDUSFZBUSA-N
• XLogP: 3.36
• TPSA: 82.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?

The IUPAC name of [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone (CID 69148937) is [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone.

What is the SMILES notation for [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?

The canonical SMILES for [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone is O=C(c1ccc(O)cc1OC[C@@H](O)CN1CC[C@@]2(Cc3ccccc3O2)CC1Cl)N1CCSCC1.

What is the InChIKey of [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?

The InChIKey is RMAAWMWCTMUZAA-KDUSFZBUSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c27-24-15-26(14-18-3-1-2-4-22(18)34-26)7-8-29(24)16-20(31)17-33-23-13-19(30)5-6-21(23)25(32)28-9-11-35-12-10-28/h1-6,13,20,24,30-31H,7-12,14-17H2/t20-,24?,26+/m0/s1.

What are the key properties of [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?

[2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 519.06 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-3-[(2S)-2'-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 69148937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).