(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride

C13H17Cl2F2NO2S — CID 176655605

IUPAC(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride
SMILESC[C@H]1C[C@@]2(CCN1)OCC(O)(C(F)F)c1cc(Cl)sc12.Cl
InChIInChI=1S/C13H16ClF2NO2S.ClH/c1-7-5-12(2-3-17-7)10-8(4-9(14)20-10)13(18,6-19-12)11(15)16;/h4,7,11,17-18H,2-3,5-6H2,1H3;1H/t7-,12+,13?;/m0./s1
InChIKeyKKHHQXIHPSSXIB-OYPYNCMQSA-N
MW360.25 g/mol
LogP3.27
Rot. Bonds1

About (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride

(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride (PubChem CID 176655605) has the molecular formula C13H17Cl2F2NO2S and a molecular weight of 360.25 g/mol. Its IUPAC name is (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride.

Molecular Properties

Compound Name(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride
PubChem CID176655605
Molecular FormulaC13H17Cl2F2NO2S
Molecular Weight360.25 g/mol
Exact Mass359.03
IUPAC Name(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride
SMILESC[C@H]1C[C@@]2(CCN1)OCC(O)(C(F)F)c1cc(Cl)sc12.Cl
InChIInChI=1S/C13H16ClF2NO2S.ClH/c1-7-5-12(2-3-17-7)10-8(4-9(14)20-10)13(18,6-19-12)11(15)16;/h4,7,11,17-18H,2-3,5-6H2,1H3;1H/t7-,12+,13?;/m0./s1
InChIKeyKKHHQXIHPSSXIB-OYPYNCMQSA-N
XLogP3.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2'S)-4-(difluoromethyl)-2,2'-dimethylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139510
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268598
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140653
(2'S)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139228
CID 169137742
CID 169137742
(2'S,7R)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139778
(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
CID 169138061
(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile
CID 169139950
(2'S,7S)-2-chloro-2'-(3-methyl-1,2-oxazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169137703
methyl 2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-carboxylate
CID 175919978
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 152757182
(2R)-4-[4-[(2'S,6'S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-2-methylbutan-1-ol
CID 164726090

Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride?
The IUPAC name of (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride (CID 176655605) is (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride.
What is the SMILES notation for (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride?
The canonical SMILES for (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride is C[C@H]1C[C@@]2(CCN1)OCC(O)(C(F)F)c1cc(Cl)sc12.Cl.
What is the InChIKey of (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride?
The InChIKey is KKHHQXIHPSSXIB-OYPYNCMQSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S.ClH/c1-7-5-12(2-3-17-7)10-8(4-9(14)20-10)13(18,6-19-12)11(15)16;/h4,7,11,17-18H,2-3,5-6H2,1H3;1H/t7-,12+,13?;/m0./s1.
What are the key properties of (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride?
(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride has a molecular weight of 360.25 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride is sourced from PubChem (CID 176655605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).