1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C15H19Br2NO2S — CID 102845160

IUPAC1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1Cc1cc(Br)c(Br)s1
InChIInChI=1S/C15H19Br2NO2S/c16-11-7-10(21-14(11)17)8-18-12-4-2-1-3-9(12)5-6-13(18)15(19)20/h7,9,12-13H,1-6,8H2,(H,19,20)
InChIKeyLVRJIJCIRUHRGO-UHFFFAOYSA-N
MW437.20 g/mol
LogP4.88
Rot. Bonds3

About 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 102845160) has the molecular formula C15H19Br2NO2S and a molecular weight of 437.20 g/mol. Its IUPAC name is 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID102845160
Molecular FormulaC15H19Br2NO2S
Molecular Weight437.20 g/mol
Exact Mass434.95
IUPAC Name1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1Cc1cc(Br)c(Br)s1
InChIInChI=1S/C15H19Br2NO2S/c16-11-7-10(21-14(11)17)8-18-12-4-2-1-3-9(12)5-6-13(18)15(19)20/h7,9,12-13H,1-6,8H2,(H,19,20)
InChIKeyLVRJIJCIRUHRGO-UHFFFAOYSA-N
XLogP4.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.20
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-[(4,5-dibromothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 102845157
1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471331
1-[(2-methyltetrazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 107044989
1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
1-[(5-methyl-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 102877534
1-[2-(trifluoromethoxy)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471734
1-(2-ethylsulfonylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469730
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 51534111
1-[(4-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79426908
1-(oxolan-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469121
1-(4,4,4-trifluorobutyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 115514697
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 102845160) is 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1Cc1cc(Br)c(Br)s1.
What is the InChIKey of 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is LVRJIJCIRUHRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2S/c16-11-7-10(21-14(11)17)8-18-12-4-2-1-3-9(12)5-6-13(18)15(19)20/h7,9,12-13H,1-6,8H2,(H,19,20).
What are the key properties of 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 437.20 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dibromothiophen-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 102845160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).