[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone

C14H19NOS — CID 27126630

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C14H19NOS/c16-14(13-8-4-10-17-13)15-9-3-6-11-5-1-2-7-12(11)15/h4,8,10-12H,1-3,5-7,9H2/t11-,12-/m0/s1
InChIKeyUDRRRGUFYOFPGU-RYUDHWBXSA-N
MW249.38 g/mol
LogP3.54
Rot. Bonds1

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone (PubChem CID 27126630) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
PubChem CID27126630
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C14H19NOS/c16-14(13-8-4-10-17-13)15-9-3-6-11-5-1-2-7-12(11)15/h4,8,10-12H,1-3,5-7,9H2/t11-,12-/m0/s1
InChIKeyUDRRRGUFYOFPGU-RYUDHWBXSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone
CID 60630423
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-thiophen-2-ylethanone
CID 43228899
2-amino-1-(2-cyclopentylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 115287116
N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
CID 56860630
N-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]formamide
CID 174675622
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
[(2S)-2-cyclohexylpyrrolidin-1-yl]-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methanone
CID 52535097
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47010546
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 98706638
(2S)-N-[(1R,2R)-2-methylcyclohexyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 92954382
[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 29348207

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone (CID 27126630) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is UDRRRGUFYOFPGU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19NOS/c16-14(13-8-4-10-17-13)15-9-3-6-11-5-1-2-7-12(11)15/h4,8,10-12H,1-3,5-7,9H2/t11-,12-/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 249.38 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 27126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).