3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane

C19H21NS — CID 90705216

IUPAC3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane
SMILESC1=CC=CC(=C(c2cccs2)C2CN3CCC2CC3)C=C1
InChIInChI=1S/C19H21NS/c1-2-4-7-16(6-3-1)19(18-8-5-13-21-18)17-14-20-11-9-15(17)10-12-20/h1-8,13,15,17H,9-12,14H2
InChIKeyCMCZXZBWFROAJY-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.53
Rot. Bonds2

About 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane

3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 90705216) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane
PubChem CID90705216
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane
SMILESC1=CC=CC(=C(c2cccs2)C2CN3CCC2CC3)C=C1
InChIInChI=1S/C19H21NS/c1-2-4-7-16(6-3-1)19(18-8-5-13-21-18)17-14-20-11-9-15(17)10-12-20/h1-8,13,15,17H,9-12,14H2
InChIKeyCMCZXZBWFROAJY-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

(S)-1-Propyl-3-(3-thiophen-3-yl-phenyl)-piperidine
CID 11778702
3-(2-Benzo[b]thiophen-2-yl-ethyl)-1-aza-bicyclo[2.2.2]octane
CID 9861407
1-(3-Phenyl-cyclohex-3-enylmethyl)-4-thiophen-2-yl-1,2,3,6-tetrahydro-pyridine
CID 9974231
3-Thiophen-2-yl-1-aza-bicyclo[2.2.2]oct-2-ene
CID 11819882
3-(5-Methylthiophen-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
CID 23352282
3-(3-Benzo[b]thiophen-2-yl-propyl)-1-aza-bicyclo[2.2.2]octane
CID 44348683
3-Benzo[b]thiophen-2-ylmethyl-1-aza-bicyclo[2.2.2]octane
CID 44349014
Quinuclidine, 3-(di-2-thienylmethylene)-
CID 3045427
Piperidine, 1-(2-(2-thienyl)cyclohexyl)-
CID 179535
4-[[2-[(2-Fluorophenyl)methyl]thiophen-3-yl]methyl]-1-methylpiperidine
CID 19784424
3-[2-[5-(4-Fluorophenyl)thiophen-3-yl]propyl]-1-azabicyclo[2.2.2]octane
CID 130455427
4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-yl)-1-methylpiperidine
CID 14436813

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane (CID 90705216) is 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane is C1=CC=CC(=C(c2cccs2)C2CN3CCC2CC3)C=C1.
What is the InChIKey of 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is CMCZXZBWFROAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-2-4-7-16(6-3-1)19(18-8-5-13-21-18)17-14-20-11-9-15(17)10-12-20/h1-8,13,15,17H,9-12,14H2.
What are the key properties of 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane?
3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 295.45 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohepta-2,4,6-trien-1-ylidene(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 90705216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).