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

C19H21ClFNO2S — CID 169138854

IUPAC2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cccc(F)c1O)OCCc1cc(Cl)sc12
InChIInChI=1S/C19H21ClFNO2S/c1-12-10-19(18-13(5-8-24-19)9-16(20)25-18)6-7-22(12)11-14-3-2-4-15(21)17(14)23/h2-4,9,12,23H,5-8,10-11H2,1H3/t12-,19+/m0/s1
InChIKeyWWABSJKSOFSJFQ-HXPMCKFVSA-N
MW381.90 g/mol
LogP4.70
Rot. Bonds2

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

2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol (PubChem CID 169138854) has the molecular formula C19H21ClFNO2S and a molecular weight of 381.90 g/mol. Its IUPAC name is 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol
PubChem CID169138854
Molecular FormulaC19H21ClFNO2S
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC Name2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol
SMILESC[C@H]1C[C@@]2(CCN1Cc1cccc(F)c1O)OCCc1cc(Cl)sc12
InChIInChI=1S/C19H21ClFNO2S/c1-12-10-19(18-13(5-8-24-19)9-16(20)25-18)6-7-22(12)11-14-3-2-4-15(21)17(14)23/h2-4,9,12,23H,5-8,10-11H2,1H3/t12-,19+/m0/s1
InChIKeyWWABSJKSOFSJFQ-HXPMCKFVSA-N
XLogP4.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725757
4-(2-Chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-fluorophenol
CID 164725929
(2'S,6'S,7S)-2-chloro-2'-(2-fluoro-4-methoxyphenyl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164726051
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'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138597
2-Chloro-1'-[(3-fluorophenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138674
[(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'S,7R)-2-chloro-1'-[(4-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138817
[(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'S,7R)-2-chloro-1'-[(3-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139208

Frequently Asked Questions

What is the IUPAC name of 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol?
The IUPAC name of 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) is 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol is C[C@H]1C[C@@]2(CCN1Cc1cccc(F)c1O)OCCc1cc(Cl)sc12.
What is the InChIKey of 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol?
The InChIKey is WWABSJKSOFSJFQ-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H21ClFNO2S/c1-12-10-19(18-13(5-8-24-19)9-16(20)25-18)6-7-22(12)11-14-3-2-4-15(21)17(14)23/h2-4,9,12,23H,5-8,10-11H2,1H3/t12-,19+/m0/s1.
What are the key properties of 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol?
2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol has a molecular weight of 381.90 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-6-fluorophenol is sourced from PubChem (CID 169138854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).