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

C15H21NOS — CID 43228957

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
SMILESO=C(CN1CCC2CCCCC2C1)c1cccs1
InChIInChI=1S/C15H21NOS/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16/h3,6,9,12-13H,1-2,4-5,7-8,10-11H2
InChIKeyKMZCHQIDOUDDPJ-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.44
Rot. Bonds3

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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone (PubChem CID 43228957) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
PubChem CID43228957
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
SMILESO=C(CN1CCC2CCCCC2C1)c1cccs1
InChIInChI=1S/C15H21NOS/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16/h3,6,9,12-13H,1-2,4-5,7-8,10-11H2
InChIKeyKMZCHQIDOUDDPJ-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone with MolForge

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Related Compounds

2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
CID 81198916
2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
CID 114679282
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
CID 63622264
3-(2-oxo-2-thiophen-2-ylethyl)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363445
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 51675918
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-(2-oxo-2-thiophen-2-ylethyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863470
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 43228979
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
CID 97167013

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone (CID 43228957) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone is O=C(CN1CCC2CCCCC2C1)c1cccs1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
The InChIKey is KMZCHQIDOUDDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c17-14(15-6-3-9-18-15)11-16-8-7-12-4-1-2-5-13(12)10-16/h3,6,9,12-13H,1-2,4-5,7-8,10-11H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone has a molecular weight of 263.41 g/mol, XLogP of 3.44, 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-thiophen-2-ylethanone is sourced from PubChem (CID 43228957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).