8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone

C12H13NOS — CID 72720082

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone
SMILESO=C(c1ccsc1)N1C2C=CCC1CC2
InChIInChI=1S/C12H13NOS/c14-12(9-6-7-15-8-9)13-10-2-1-3-11(13)5-4-10/h1-2,6-8,10-11H,3-5H2
InChIKeyMIJVKBYRTFUQJX-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.68
Rot. Bonds1

About 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone (PubChem CID 72720082) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone
PubChem CID72720082
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone
SMILESO=C(c1ccsc1)N1C2C=CCC1CC2
InChIInChI=1S/C12H13NOS/c14-12(9-6-7-15-8-9)13-10-2-1-3-11(13)5-4-10/h1-2,6-8,10-11H,3-5H2
InChIKeyMIJVKBYRTFUQJX-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 80677674
(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-thiophen-3-ylmethanone
CID 122243172
[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 99883619
8-azabicyclo[3.2.1]oct-2-en-8-yl-(4-butoxyphenyl)methanone
CID 90627142
6-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)-2-methylpyridazin-3-one
CID 90627206
8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 121183486
8-azabicyclo[3.2.1]oct-2-en-8-yl-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 90627274
1-(8-azabicyclo[3.2.1]oct-2-en-8-yl)-2-methylpropan-1-one
CID 90627255
8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 121183433
[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2-methylquinolin-8-yl)methanone
CID 99883768
(1R,2R,4S)-2-benzyl-7-(thiophene-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146043956
(3-cyclohexylsulfonylazetidin-1-yl)-thiophen-3-ylmethanone
CID 71809289

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone (CID 72720082) is 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone is O=C(c1ccsc1)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone?
The InChIKey is MIJVKBYRTFUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c14-12(9-6-7-15-8-9)13-10-2-1-3-11(13)5-4-10/h1-2,6-8,10-11H,3-5H2.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone has a molecular weight of 219.31 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl(thiophen-3-yl)methanone is sourced from PubChem (CID 72720082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).