5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid

C14H19NO4S2 — CID 102725638

IUPAC5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)s1
InChIInChI=1S/C14H19NO4S2/c16-14(17)12-7-8-13(20-12)21(18,19)15-9-3-5-10-4-1-2-6-11(10)15/h7-8,10-11H,1-6,9H2,(H,16,17)/t10-,11-/m1/s1
InChIKeyBNZAXXXKRXQTBH-GHMZBOCLSA-N
MW329.44 g/mol
LogP2.79
Rot. Bonds3

About 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid

5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid (PubChem CID 102725638) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
PubChem CID102725638
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Name5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)s1
InChIInChI=1S/C14H19NO4S2/c16-14(17)12-7-8-13(20-12)21(18,19)15-9-3-5-10-4-1-2-6-11(10)15/h7-8,10-11H,1-6,9H2,(H,16,17)/t10-,11-/m1/s1
InChIKeyBNZAXXXKRXQTBH-GHMZBOCLSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 82747749
5-[2-(methylcarbamoyl)pyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61028177
5-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carbonitrile
CID 106267960
(4aR,8aS)-1-(5-nitrothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 95049249
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
4-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61066624
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907417
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid
CID 65319219
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907136
5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61027124
5-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907129
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 80578541

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid (CID 102725638) is 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC[C@H]3CCCC[C@H]32)s1.
What is the InChIKey of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
The InChIKey is BNZAXXXKRXQTBH-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H19NO4S2/c16-14(17)12-7-8-13(20-12)21(18,19)15-9-3-5-10-4-1-2-6-11(10)15/h7-8,10-11H,1-6,9H2,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid?
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102725638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).