1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C14H19NO4S2 — CID 66471692

IUPAC1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H19NO4S2/c16-14(17)12-8-7-10-4-1-2-5-11(10)15(12)21(18,19)13-6-3-9-20-13/h3,6,9-12H,1-2,4-5,7-8H2,(H,16,17)
InChIKeyKGAQSRDCOLGZPJ-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.54
Rot. Bonds3

About 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66471692) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66471692
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1S(=O)(=O)c1cccs1
InChIInChI=1S/C14H19NO4S2/c16-14(17)12-8-7-10-4-1-2-5-11(10)15(12)21(18,19)13-6-3-9-20-13/h3,6,9-12H,1-2,4-5,7-8H2,(H,16,17)
InChIKeyKGAQSRDCOLGZPJ-UHFFFAOYSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

1-thiophen-2-ylsulfonylazetidine-3-carboxylic acid
CID 25187118
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719
(2S)-1-thiophen-2-ylsulfonylpiperazine-2-carboxylic acid
CID 95862723
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296568
ethyl (3S)-2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 59903361
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296574
1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
(4aS,8aR)-4-thiophen-2-ylsulfonyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97013025
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
1-thiophen-2-ylsulfonylpiperidine
CID 765823
(1R,6S)-6-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 27521047

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66471692) is 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1S(=O)(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is KGAQSRDCOLGZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c16-14(17)12-8-7-10-4-1-2-5-11(10)15(12)21(18,19)13-6-3-9-20-13/h3,6,9-12H,1-2,4-5,7-8H2,(H,16,17).
What are the key properties of 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66471692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).