[2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone

C26H31ClN2O5S — CID 68960615

IUPAC[2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12)N1CCSCC1
InChIInChI=1S/C26H31ClN2O5S/c27-19-1-4-23-18(13-19)16-34-26(23)5-7-28(8-6-26)15-21(31)17-33-24-14-20(30)2-3-22(24)25(32)29-9-11-35-12-10-29/h1-4,13-14,21,30-31H,5-12,15-17H2/t21-/m0/s1
InChIKeyWYILRBZJWSPTQN-NRFANRHFSA-N
MW519.06 g/mol
LogP3.50
Rot. Bonds6

About [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone

[2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone (PubChem CID 68960615) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone
PubChem CID68960615
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC Name[2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12)N1CCSCC1
InChIInChI=1S/C26H31ClN2O5S/c27-19-1-4-23-18(13-19)16-34-26(23)5-7-28(8-6-26)15-21(31)17-33-24-14-20(30)2-3-22(24)25(32)29-9-11-35-12-10-29/h1-4,13-14,21,30-31H,5-12,15-17H2/t21-/m0/s1
InChIKeyWYILRBZJWSPTQN-NRFANRHFSA-N
XLogP3.50
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.06
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone (CID 68960615) is [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone is O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)OCc1cc(Cl)ccc12)N1CCSCC1.
What is the InChIKey of [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?
The InChIKey is WYILRBZJWSPTQN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c27-19-1-4-23-18(13-19)16-34-26(23)5-7-28(8-6-26)15-21(31)17-33-24-14-20(30)2-3-22(24)25(32)29-9-11-35-12-10-29/h1-4,13-14,21,30-31H,5-12,15-17H2/t21-/m0/s1.
What are the key properties of [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone?
[2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone has a molecular weight of 519.06 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3-(6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 68960615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).