spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate

C13H14F3NO3S — CID 67168947

IUPACspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC2(CC1)OCCc1ccsc12)C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)11(18)20-17-5-3-12(4-6-17)10-9(1-7-19-12)2-8-21-10/h2,8H,1,3-7H2
InChIKeyYDESNXAOVXFZEO-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.63
Rot. Bonds1

About spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate

spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate (PubChem CID 67168947) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namespiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate
PubChem CID67168947
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Namespiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC2(CC1)OCCc1ccsc12)C(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)11(18)20-17-5-3-12(4-6-17)10-9(1-7-19-12)2-8-21-10/h2,8H,1,3-7H2
InChIKeyYDESNXAOVXFZEO-UHFFFAOYSA-N
XLogP2.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate?
The IUPAC name of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate (CID 67168947) is spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate?
The canonical SMILES for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate is O=C(ON1CCC2(CC1)OCCc1ccsc12)C(F)(F)F.
What is the InChIKey of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate?
The InChIKey is YDESNXAOVXFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)11(18)20-17-5-3-12(4-6-17)10-9(1-7-19-12)2-8-21-10/h2,8H,1,3-7H2.
What are the key properties of spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate?
spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate has a molecular weight of 321.32 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 67168947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).