(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C16H20ClN3O2S — CID 164725807

IUPAC(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)cn3)N1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C16H20ClN3O2S/c1-9-4-16(5-11(19-9)12-6-20(2)8-18-12)15-10(3-14(17)23-15)13(21)7-22-16/h3,6,8-9,11,13,19,21H,4-5,7H2,1-2H3/t9-,11-,13?,16-/m0/s1
InChIKeyPVCHIEPFCFRCEV-TZIDWZBHSA-N
MW353.88 g/mol
LogP2.91
Rot. Bonds1

About (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 164725807) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID164725807
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)cn3)N1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C16H20ClN3O2S/c1-9-4-16(5-11(19-9)12-6-20(2)8-18-12)15-10(3-14(17)23-15)13(21)7-22-16/h3,6,8-9,11,13,19,21H,4-5,7H2,1-2H3/t9-,11-,13?,16-/m0/s1
InChIKeyPVCHIEPFCFRCEV-TZIDWZBHSA-N
XLogP2.91
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 164725807) is (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)cn3)N1)OCC(O)c1cc(Cl)sc12.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is PVCHIEPFCFRCEV-TZIDWZBHSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-9-4-16(5-11(19-9)12-6-20(2)8-18-12)15-10(3-14(17)23-15)13(21)7-22-16/h3,6,8-9,11,13,19,21H,4-5,7H2,1-2H3/t9-,11-,13?,16-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 353.88 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-methyl-6'-(1-methylimidazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 164725807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).