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

C14H18BrNOS — CID 60630423

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)N1CCCC2CCCCC21
InChIInChI=1S/C14H18BrNOS/c15-13-8-7-12(18-13)14(17)16-9-3-5-10-4-1-2-6-11(10)16/h7-8,10-11H,1-6,9H2
InChIKeyFRFJKDJXCPXWDO-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.31
Rot. Bonds1

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

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone (PubChem CID 60630423) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone
PubChem CID60630423
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone
SMILESO=C(c1ccc(Br)s1)N1CCCC2CCCCC21
InChIInChI=1S/C14H18BrNOS/c15-13-8-7-12(18-13)14(17)16-9-3-5-10-4-1-2-6-11(10)16/h7-8,10-11H,1-6,9H2
InChIKeyFRFJKDJXCPXWDO-UHFFFAOYSA-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 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone with MolForge

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Related Compounds

2-[1-(5-bromothiophene-2-carbonyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546011
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
(5-bromothiophen-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421504
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromothiophen-3-yl)methanone
CID 66849695
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
CID 106854446
5-[(2R)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 129470637
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone
CID 55169920
(5-bromothiophen-2-yl)-(2,3-dimethylpyrrolidin-1-yl)methanone
CID 127431518
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-bromofuran-2-yl)methanone
CID 102726484
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone (CID 60630423) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone is O=C(c1ccc(Br)s1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone?
The InChIKey is FRFJKDJXCPXWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-13-8-7-12(18-13)14(17)16-9-3-5-10-4-1-2-6-11(10)16/h7-8,10-11H,1-6,9H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-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 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-bromothiophen-2-yl)methanone is sourced from PubChem (CID 60630423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).