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

C14H18BrNOS — CID 66849695

IUPAC[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
SMILESO=C(c1csc(Br)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18BrNOS/c15-13-8-11(9-18-13)14(17)16-7-3-5-10-4-1-2-6-12(10)16/h8-10,12H,1-7H2/t10-,12-/m1/s1
InChIKeyGPWYKMSIVSQEPG-ZYHUDNBSSA-N
MW328.28 g/mol
LogP4.31
Rot. Bonds1

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone (PubChem CID 66849695) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
PubChem CID66849695
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
SMILESO=C(c1csc(Br)c1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H18BrNOS/c15-13-8-11(9-18-13)14(17)16-7-3-5-10-4-1-2-6-12(10)16/h8-10,12H,1-7H2/t10-,12-/m1/s1
InChIKeyGPWYKMSIVSQEPG-ZYHUDNBSSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-bromothiophen-3-yl)methanone
CID 93344066
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[5-(thian-4-yl)thiophen-3-yl]methanone
CID 68789274
1-(5-bromothiophene-3-carbonyl)azepane-2-carboxylic acid
CID 64560879
(5-bromothiophen-3-yl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107965880
1-[4-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]thiophen-2-yl]piperidin-1-yl]ethanone
CID 86646703
(5-bromothiophen-3-yl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107966335
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone
CID 60630423
3-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 79690100
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pyrrolidin-3-ylthiophen-3-yl)methanone
CID 59542536
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-pentylthiophen-3-yl)methanone
CID 42643881
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 51231649

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone?
The IUPAC name of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone (CID 66849695) is [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone?
The canonical SMILES for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone is O=C(c1csc(Br)c1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone?
The InChIKey is GPWYKMSIVSQEPG-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-13-8-11(9-18-13)14(17)16-7-3-5-10-4-1-2-6-12(10)16/h8-10,12H,1-7H2/t10-,12-/m1/s1.
What are the key properties of [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone?
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone has a molecular weight of 328.28 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone is sourced from PubChem (CID 66849695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).