2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol

C20H22ClF2NO3S — CID 169139457

IUPAC2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C20H22ClF2NO3S/c1-11-8-20(18-14(2-5-27-20)15(10-25)19(21)28-18)3-4-24(11)9-12-6-13(22)7-16(23)17(12)26/h6-7,11,25-26H,2-5,8-10H2,1H3/t11-,20+/m0/s1
InChIKeyQKVWMTHXOFPSRA-PRWKNARSSA-N
MW429.92 g/mol
LogP4.33
Rot. Bonds3

About 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol

2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol (PubChem CID 169139457) has the molecular formula C20H22ClF2NO3S and a molecular weight of 429.92 g/mol. Its IUPAC name is 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol.

Molecular Properties

Compound Name2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol
PubChem CID169139457
Molecular FormulaC20H22ClF2NO3S
Molecular Weight429.92 g/mol
Exact Mass429.10
IUPAC Name2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OCCc1c2sc(Cl)c1CO
InChIInChI=1S/C20H22ClF2NO3S/c1-11-8-20(18-14(2-5-27-20)15(10-25)19(21)28-18)3-4-24(11)9-12-6-13(22)7-16(23)17(12)26/h6-7,11,25-26H,2-5,8-10H2,1H3/t11-,20+/m0/s1
InChIKeyQKVWMTHXOFPSRA-PRWKNARSSA-N
XLogP4.33
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol with MolForge

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Related Compounds

4-(2-Chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-fluorophenol
CID 164725929
4-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-2-fluorophenol
CID 164726055
[(2'S,7R)-2-chloro-1'-[(3-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 169138583
[(2'S,7R)-2-chloro-1'-[(4-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 169138703
2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol
CID 169138854
[(2'S,7R)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 169138969
(2'S,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139205
(2'R,4R,7R)-2-chloro-1'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-ethenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169140354
(2'S,4R,7R)-2-chloro-1'-[(3-fluoro-2-hydroxyphenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169140365
2-[[(2'S)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol
CID 169140550
[(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 170141216
[2-chloro-6-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl] 2,2,2-trifluoroacetate
CID 176216421

Frequently Asked Questions

What is the IUPAC name of 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol?
The IUPAC name of 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol (CID 169139457) is 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol.
What is the SMILES notation for 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol?
The canonical SMILES for 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol is C[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OCCc1c2sc(Cl)c1CO.
What is the InChIKey of 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol?
The InChIKey is QKVWMTHXOFPSRA-PRWKNARSSA-N. The full InChI is InChI=1S/C20H22ClF2NO3S/c1-11-8-20(18-14(2-5-27-20)15(10-25)19(21)28-18)3-4-24(11)9-12-6-13(22)7-16(23)17(12)26/h6-7,11,25-26H,2-5,8-10H2,1H3/t11-,20+/m0/s1.
What are the key properties of 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol?
2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol has a molecular weight of 429.92 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2'S,7R)-2-chloro-3-(hydroxymethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-4,6-difluorophenol is sourced from PubChem (CID 169139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).