4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid

C13H17NO4S2 — CID 65319219

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC3CCCC32)cs1
InChIInChI=1S/C13H17NO4S2/c15-13(16)12-7-10(8-19-12)20(17,18)14-6-2-4-9-3-1-5-11(9)14/h7-9,11H,1-6H2,(H,15,16)
InChIKeyZAUQNAZIOKFDNZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.40
Rot. Bonds3

About 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid

4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid (PubChem CID 65319219) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid
PubChem CID65319219
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC3CCCC32)cs1
InChIInChI=1S/C13H17NO4S2/c15-13(16)12-7-10(8-19-12)20(17,18)14-6-2-4-9-3-1-5-11(9)14/h7-9,11H,1-6H2,(H,15,16)
InChIKeyZAUQNAZIOKFDNZ-UHFFFAOYSA-N
XLogP2.40
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

4-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61066624
4-(3-aminopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 55248008
4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63616973
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)thiophene-2-carboxylic acid
CID 55151488
5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 102725638
4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61068084
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophen-3-amine
CID 65319002
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61063212
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61068404
4-[2-(2-fluorophenyl)azetidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 166213017
1-(3-chlorophenyl)sulfonyl-2-cyclobutylpyrrolidine
CID 110871963
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 40882510

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid (CID 65319219) is 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N2CCCC3CCCC32)cs1.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid?
The InChIKey is ZAUQNAZIOKFDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c15-13(16)12-7-10(8-19-12)20(17,18)14-6-2-4-9-3-1-5-11(9)14/h7-9,11H,1-6H2,(H,15,16).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid?
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 65319219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).