2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone

C16H23NOS — CID 102727266

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCC[C@H]3CCCC[C@H]32)s1
InChIInChI=1S/C16H23NOS/c1-12-8-9-16(19-12)15(18)11-17-10-4-6-13-5-2-3-7-14(13)17/h8-9,13-14H,2-7,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyCJVIXBREPWYGQG-ZIAGYGMSSA-N
MW277.43 g/mol
LogP3.89
Rot. Bonds3

About 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 102727266) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
PubChem CID102727266
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCC[C@H]3CCCC[C@H]32)s1
InChIInChI=1S/C16H23NOS/c1-12-8-9-16(19-12)15(18)11-17-10-4-6-13-5-2-3-7-14(13)17/h8-9,13-14H,2-7,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyCJVIXBREPWYGQG-ZIAGYGMSSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone with MolForge

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Related Compounds

2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 65319921
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 82750333
2-(2,3-dimethylpiperidin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 55039892
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(5-methylthiophen-2-yl)ethanone
CID 62889309
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
2-(4-methylpiperidin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 43228150
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)ethanone
CID 43228898
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 102727232
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43228932
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-phenylethanone
CID 65319775
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone (CID 102727266) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)CN2CCC[C@H]3CCCC[C@H]32)s1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is CJVIXBREPWYGQG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-8-9-16(19-12)15(18)11-17-10-4-6-13-5-2-3-7-14(13)17/h8-9,13-14H,2-7,10-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 102727266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).