(2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C18H20ClFN2O2S — CID 169139347

IUPAC(2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1ccc(F)cn1)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C18H20ClFN2O2S/c1-11-7-18(17-14(6-16(19)25-17)15(23)10-24-18)4-5-22(11)9-13-3-2-12(20)8-21-13/h2-3,6,8,11,15,23H,4-5,7,9-10H2,1H3/t11-,15-,18+/m0/s1
InChIKeyUNOIZFWFEAMKAW-GEWABHDNSA-N
MW382.89 g/mol
LogP3.88
Rot. Bonds2

About (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169139347) has the molecular formula C18H20ClFN2O2S and a molecular weight of 382.89 g/mol. Its IUPAC name is (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)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'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169139347
Molecular FormulaC18H20ClFN2O2S
Molecular Weight382.89 g/mol
Exact Mass382.09
IUPAC Name(2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(CCN1Cc1ccc(F)cn1)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C18H20ClFN2O2S/c1-11-7-18(17-14(6-16(19)25-17)15(23)10-24-18)4-5-22(11)9-13-3-2-12(20)8-21-13/h2-3,6,8,11,15,23H,4-5,7,9-10H2,1H3/t11-,15-,18+/m0/s1
InChIKeyUNOIZFWFEAMKAW-GEWABHDNSA-N
XLogP3.88
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)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'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169139347) is (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)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'-[(5-fluoro-2-pyridinyl)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'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(CCN1Cc1ccc(F)cn1)OC[C@H](O)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is UNOIZFWFEAMKAW-GEWABHDNSA-N. The full InChI is InChI=1S/C18H20ClFN2O2S/c1-11-7-18(17-14(6-16(19)25-17)15(23)10-24-18)4-5-22(11)9-13-3-2-12(20)8-21-13/h2-3,6,8,11,15,23H,4-5,7,9-10H2,1H3/t11-,15-,18+/m0/s1.
What are the key properties of (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 382.89 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R,7R)-2-chloro-1'-[(5-fluoro-2-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169139347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).