[4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane

C17H25BrN4OSSi — CID 172560270

IUPAC[4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane
SMILESC[Si](C)(C)Cn1cc([C@@H]2CC3(CCN2)OCCc2cc(Br)sc23)nn1
InChIInChI=1S/C17H25BrN4OSSi/c1-25(2,3)11-22-10-14(20-21-22)13-9-17(5-6-19-13)16-12(4-7-23-17)8-15(18)24-16/h8,10,13,19H,4-7,9,11H2,1-3H3/t13-,17?/m0/s1
InChIKeyCJETVRDXAPTJRN-CWQZNGJJSA-N
MW441.47 g/mol
LogP3.87
Rot. Bonds3

About [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane

[4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane (PubChem CID 172560270) has the molecular formula C17H25BrN4OSSi and a molecular weight of 441.47 g/mol. Its IUPAC name is [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane.

Molecular Properties

Compound Name[4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane
PubChem CID172560270
Molecular FormulaC17H25BrN4OSSi
Molecular Weight441.47 g/mol
Exact Mass440.07
IUPAC Name[4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane
SMILESC[Si](C)(C)Cn1cc([C@@H]2CC3(CCN2)OCCc2cc(Br)sc23)nn1
InChIInChI=1S/C17H25BrN4OSSi/c1-25(2,3)11-22-10-14(20-21-22)13-9-17(5-6-19-13)16-12(4-7-23-17)8-15(18)24-16/h8,10,13,19H,4-7,9,11H2,1-3H3/t13-,17?/m0/s1
InChIKeyCJETVRDXAPTJRN-CWQZNGJJSA-N
XLogP3.87
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane?
The IUPAC name of [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane (CID 172560270) is [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane.
What is the SMILES notation for [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane?
The canonical SMILES for [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane is C[Si](C)(C)Cn1cc([C@@H]2CC3(CCN2)OCCc2cc(Br)sc23)nn1.
What is the InChIKey of [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane?
The InChIKey is CJETVRDXAPTJRN-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H25BrN4OSSi/c1-25(2,3)11-22-10-14(20-21-22)13-9-17(5-6-19-13)16-12(4-7-23-17)8-15(18)24-16/h8,10,13,19H,4-7,9,11H2,1-3H3/t13-,17?/m0/s1.
What are the key properties of [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane?
[4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane has a molecular weight of 441.47 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane is sourced from PubChem (CID 172560270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).