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

C13H16N2OS — CID 169139950

IUPAC(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile
SMILESC[C@H]1C[C@@]2(CCN1)OCCc1cc(C#N)sc12
InChIInChI=1S/C13H16N2OS/c1-9-7-13(3-4-15-9)12-10(2-5-16-13)6-11(8-14)17-12/h6,9,15H,2-5,7H2,1H3/t9-,13+/m0/s1
InChIKeyTXCSLKJVISHPKI-TVQRCGJNSA-N
MW248.35 g/mol
LogP2.16
Rot. Bonds

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

(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile (PubChem CID 169139950) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile.

Molecular Properties

Compound Name(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile
PubChem CID169139950
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile
SMILESC[C@H]1C[C@@]2(CCN1)OCCc1cc(C#N)sc12
InChIInChI=1S/C13H16N2OS/c1-9-7-13(3-4-15-9)12-10(2-5-16-13)6-11(8-14)17-12/h6,9,15H,2-5,7H2,1H3/t9-,13+/m0/s1
InChIKeyTXCSLKJVISHPKI-TVQRCGJNSA-N
XLogP2.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2'S,7R)-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139778
(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169140653
(2'S,7R)-1'-deuterio-2'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 175952949
(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-6-ol
CID 169138061
(2'S)-2-methyl-2'-(3-methyl-1,2-dihydrotriazol-5-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169137695
(2'S)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139228
(2'S,6'S,7S)-2-chloro-2'-cyclopropyl-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 164725563
1-[(2'S,6'S,7S)-2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]-N,N-dimethylcyclopropan-1-amine
CID 164725960
(2'S)-4-(difluoromethyl)-2,2'-dimethylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169139510
[4-[(2'S)-2-bromospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl-trimethylsilane
CID 172560270
N-[(Z)-[2-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)-2-iminoethylidene]amino]methanamine
CID 169137643
(2'S,7R)-2-chloro-4-(difluoromethyl)-2'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-4-ol;hydrochloride
CID 176655605

Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile?
The IUPAC name of (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile (CID 169139950) is (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile.
What is the SMILES notation for (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile?
The canonical SMILES for (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile is C[C@H]1C[C@@]2(CCN1)OCCc1cc(C#N)sc12.
What is the InChIKey of (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile?
The InChIKey is TXCSLKJVISHPKI-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-7-13(3-4-15-9)12-10(2-5-16-13)6-11(8-14)17-12/h6,9,15H,2-5,7H2,1H3/t9-,13+/m0/s1.
What are the key properties of (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile?
(2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carbonitrile is sourced from PubChem (CID 169139950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).