(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

C19H21ClFNO3S — CID 169140365

IUPAC(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
SMILESC[C@H]1C[C@@]2(CCN1Cc1cccc(F)c1O)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C19H21ClFNO3S/c1-11-8-19(18-13(7-16(20)26-18)15(23)10-25-19)5-6-22(11)9-12-3-2-4-14(21)17(12)24/h2-4,7,11,15,23-24H,5-6,8-10H2,1H3/t11-,15-,19+/m0/s1
InChIKeyOFJAYZAGZYDJMV-SGJUXQJHSA-N
MW397.90 g/mol
LogP4.19
Rot. Bonds2

About (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

(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 (PubChem CID 169140365) has the molecular formula C19H21ClFNO3S and a molecular weight of 397.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169140365
Molecular FormulaC19H21ClFNO3S
Molecular Weight397.90 g/mol
Exact Mass397.09
IUPAC Name(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
SMILESC[C@H]1C[C@@]2(CCN1Cc1cccc(F)c1O)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C19H21ClFNO3S/c1-11-8-19(18-13(7-16(20)26-18)15(23)10-25-19)5-6-22(11)9-12-3-2-4-14(21)17(12)24/h2-4,7,11,15,23-24H,5-6,8-10H2,1H3/t11-,15-,19+/m0/s1
InChIKeyOFJAYZAGZYDJMV-SGJUXQJHSA-N
XLogP4.19
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169138597
[(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-[[(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'S,7R)-2-chloro-1'-[(3-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139208
(2'S)-2-chloro-1'-[(2-fluorophenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139320
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@]2(CCN1Cc1cccc(F)c1O)OC[C@H](O)c1cc(Cl)sc12.
What is the InChIKey of (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?
The InChIKey is OFJAYZAGZYDJMV-SGJUXQJHSA-N. The full InChI is InChI=1S/C19H21ClFNO3S/c1-11-8-19(18-13(7-16(20)26-18)15(23)10-25-19)5-6-22(11)9-12-3-2-4-14(21)17(12)24/h2-4,7,11,15,23-24H,5-6,8-10H2,1H3/t11-,15-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 397.90 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169140365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).