(2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C16H23F2NOS — CID 169139040

IUPAC(2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCCN1CC[C@]2(C[C@@H]1C)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C16H23F2NOS/c1-3-19-6-5-16(10-11(19)2)15-12(4-7-20-16)8-13(21-15)9-14(17)18/h8,11,14H,3-7,9-10H2,1-2H3/t11-,16+/m0/s1
InChIKeyKJJZEOFWMWYBPV-MEDUHNTESA-N
MW315.43 g/mol
LogP3.83
Rot. Bonds3

About (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169139040) has the molecular formula C16H23F2NOS and a molecular weight of 315.43 g/mol. Its IUPAC name is (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169139040
Molecular FormulaC16H23F2NOS
Molecular Weight315.43 g/mol
Exact Mass315.15
IUPAC Name(2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCCN1CC[C@]2(C[C@@H]1C)OCCc1cc(CC(F)F)sc12
InChIInChI=1S/C16H23F2NOS/c1-3-19-6-5-16(10-11(19)2)15-12(4-7-20-16)8-13(21-15)9-14(17)18/h8,11,14H,3-7,9-10H2,1-2H3/t11-,16+/m0/s1
InChIKeyKJJZEOFWMWYBPV-MEDUHNTESA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169139040) is (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CCN1CC[C@]2(C[C@@H]1C)OCCc1cc(CC(F)F)sc12.
What is the InChIKey of (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is KJJZEOFWMWYBPV-MEDUHNTESA-N. The full InChI is InChI=1S/C16H23F2NOS/c1-3-19-6-5-16(10-11(19)2)15-12(4-7-20-16)8-13(21-15)9-14(17)18/h8,11,14H,3-7,9-10H2,1-2H3/t11-,16+/m0/s1.
What are the key properties of (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 315.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2-(2,2-difluoroethyl)-1'-ethyl-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169139040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).