2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

C15H19Br2NOS — CID 43228989

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(CN1CCC2CCCCC2C1)c1cc(Br)sc1Br
InChIInChI=1S/C15H19Br2NOS/c16-14-7-12(15(17)20-14)13(19)9-18-6-5-10-3-1-2-4-11(10)8-18/h7,10-11H,1-6,8-9H2
InChIKeyVQVXHXFAECZGIH-UHFFFAOYSA-N
MW421.20 g/mol
LogP4.97
Rot. Bonds3

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 43228989) has the molecular formula C15H19Br2NOS and a molecular weight of 421.20 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID43228989
Molecular FormulaC15H19Br2NOS
Molecular Weight421.20 g/mol
Exact Mass418.96
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(CN1CCC2CCCCC2C1)c1cc(Br)sc1Br
InChIInChI=1S/C15H19Br2NOS/c16-14-7-12(15(17)20-14)13(19)9-18-6-5-10-3-1-2-4-11(10)8-18/h7,10-11H,1-6,8-9H2
InChIKeyVQVXHXFAECZGIH-UHFFFAOYSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-piperidin-1-ylethanone
CID 43227146
1-(2,5-dibromothiophen-3-yl)-2-(3-methoxypiperidin-1-yl)ethanone
CID 102960626
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62051251
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 43228979
1-(2,5-dibromothiophen-3-yl)-2-(1,4-oxazepan-4-yl)ethanone
CID 62974697
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62025390
1-(2,5-dibromothiophen-3-yl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103562
2-cyclohexyl-1-(2,5-dibromothiophen-3-yl)ethanone
CID 43344907
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 115560586
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 129428064
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 51675918

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (CID 43228989) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is O=C(CN1CCC2CCCCC2C1)c1cc(Br)sc1Br.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is VQVXHXFAECZGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NOS/c16-14-7-12(15(17)20-14)13(19)9-18-6-5-10-3-1-2-4-11(10)8-18/h7,10-11H,1-6,8-9H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone has a molecular weight of 421.20 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 43228989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).