(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

C19H20ClF2NO3S — CID 169139205

About (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

(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 (PubChem CID 169139205) has the molecular formula C19H20ClF2NO3S and a molecular weight of 415.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 169139205
• Molecular Formula: C19H20ClF2NO3S
• Molecular Weight: 415.89 g/mol
• Exact Mass: 415.08
• IUPAC Name: (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
• SMILES: C[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OC[C@H](O)c1cc(Cl)sc12
• InChI: InChI=1S/C19H20ClF2NO3S/c1-10-7-19(18-13(6-16(20)27-18)15(24)9-26-19)2-3-23(10)8-11-4-12(21)5-14(22)17(11)25/h4-6,10,15,24-25H,2-3,7-9H2,1H3/t10-,15-,19+/m0/s1
• InChIKey: WPWHYTQWEVCIIO-WBUIGNHESA-N
• XLogP: 4.33
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.89
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1C[C@@]2(CCN1Cc1cc(F)cc(F)c1O)OC[C@H](O)c1cc(Cl)sc12.

What is the InChIKey of (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?

The InChIKey is WPWHYTQWEVCIIO-WBUIGNHESA-N. The full InChI is InChI=1S/C19H20ClF2NO3S/c1-10-7-19(18-13(6-16(20)27-18)15(24)9-26-19)2-3-23(10)8-11-4-12(21)5-14(22)17(11)25/h4-6,10,15,24-25H,2-3,7-9H2,1H3/t10-,15-,19+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 415.89 g/mol, XLogP of 4.33, 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'-[(3,5-difluoro-2-hydroxyphenyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169139205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).