1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile

C20H22N2O2S — CID 25164482

IUPAC1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile
SMILESCOC1Cc2sccc2C2(CCN(Cc3ccccc3)C(C#N)C2)O1
InChIInChI=1S/C20H22N2O2S/c1-23-19-11-18-17(7-10-25-18)20(24-19)8-9-22(16(12-20)13-21)14-15-5-3-2-4-6-15/h2-7,10,16,19H,8-9,11-12,14H2,1H3
InChIKeyFMKHHVKAIDBZBM-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.68
Rot. Bonds3

About 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile

1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile (PubChem CID 25164482) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile.

Molecular Properties

Compound Name1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile
PubChem CID25164482
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile
SMILESCOC1Cc2sccc2C2(CCN(Cc3ccccc3)C(C#N)C2)O1
InChIInChI=1S/C20H22N2O2S/c1-23-19-11-18-17(7-10-25-18)20(24-19)8-9-22(16(12-20)13-21)14-15-5-3-2-4-6-15/h2-7,10,16,19H,8-9,11-12,14H2,1H3
InChIKeyFMKHHVKAIDBZBM-UHFFFAOYSA-N
XLogP3.68
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile with MolForge

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Related Compounds

1'-benzyl-5-methoxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70676938
1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone
CID 56652225
ethyl 2-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)acetate
CID 25167286
methyl 1-benzyl-2-cyano-3,6-dihydro-2H-pyridine-4-carboxylate
CID 131859938
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
6-methoxy-1-phenyl-1'-(2-phenylethyl)spiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060025
1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 11782688
1'-benzyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 24781900
1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate
CID 102300194
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
1-benzyl-3-methoxy-2-methylpyrrolidin-3-amine
CID 19382194
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile?
The IUPAC name of 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile (CID 25164482) is 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile.
What is the SMILES notation for 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile?
The canonical SMILES for 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile is COC1Cc2sccc2C2(CCN(Cc3ccccc3)C(C#N)C2)O1.
What is the InChIKey of 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile?
The InChIKey is FMKHHVKAIDBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-23-19-11-18-17(7-10-25-18)20(24-19)8-9-22(16(12-20)13-21)14-15-5-3-2-4-6-15/h2-7,10,16,19H,8-9,11-12,14H2,1H3.
What are the key properties of 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile?
1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile has a molecular weight of 354.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile is sourced from PubChem (CID 25164482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).