1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone

C12H14BrNOS — CID 116576070

IUPAC1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
SMILESO=C(Cc1sccc1Br)C1CC2CCC1N2
InChIInChI=1S/C12H14BrNOS/c13-9-3-4-16-12(9)6-11(15)8-5-7-1-2-10(8)14-7/h3-4,7-8,10,14H,1-2,5-6H2
InChIKeyVHKWFFFYCVFJNN-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.76
Rot. Bonds3

About 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone

1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone (PubChem CID 116576070) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
PubChem CID116576070
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
SMILESO=C(Cc1sccc1Br)C1CC2CCC1N2
InChIInChI=1S/C12H14BrNOS/c13-9-3-4-16-12(9)6-11(15)8-5-7-1-2-10(8)14-7/h3-4,7-8,10,14H,1-2,5-6H2
InChIKeyVHKWFFFYCVFJNN-UHFFFAOYSA-N
XLogP2.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116549316
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 116576079
2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone
CID 116575964
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116575965
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344700
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116576152
1-(azetidin-3-yl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 116582373
2-(3-bromothiophen-2-yl)-1-(1-piperidin-4-ylpyrrolidin-2-yl)ethanone
CID 116559759
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethanone
CID 116576066
1-(2-bromophenyl)-3-(3-bromothiophen-2-yl)propan-2-one
CID 62828798
N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide
CID 98490112

Frequently Asked Questions

What is the IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone (CID 116576070) is 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone is O=C(Cc1sccc1Br)C1CC2CCC1N2.
What is the InChIKey of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
The InChIKey is VHKWFFFYCVFJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-9-3-4-16-12(9)6-11(15)8-5-7-1-2-10(8)14-7/h3-4,7-8,10,14H,1-2,5-6H2.
What are the key properties of 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone has a molecular weight of 300.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 116576070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).