5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid

C13H17NO4S2 — CID 82747749

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC3CCCCC32)s1
InChIInChI=1S/C13H17NO4S2/c15-13(16)11-5-6-12(19-11)20(17,18)14-8-7-9-3-1-2-4-10(9)14/h5-6,9-10H,1-4,7-8H2,(H,15,16)
InChIKeyCOJMYYKLEIOJQW-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.40
Rot. Bonds3

About 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid

5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid (PubChem CID 82747749) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid
PubChem CID82747749
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCC3CCCCC32)s1
InChIInChI=1S/C13H17NO4S2/c15-13(16)11-5-6-12(19-11)20(17,18)14-8-7-9-3-1-2-4-10(9)14/h5-6,9-10H,1-4,7-8H2,(H,15,16)
InChIKeyCOJMYYKLEIOJQW-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 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

5-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 102725638
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907417
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-[4-(methylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61027124
5-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907129
4-(2-cyclopentylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61066624
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907136
5-(2-methyl-3-oxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63607534
5-[(3R)-3-methoxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 167188471

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid (CID 82747749) is 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)N2CCC3CCCCC32)s1.
What is the InChIKey of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid?
The InChIKey is COJMYYKLEIOJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c15-13(16)11-5-6-12(19-11)20(17,18)14-8-7-9-3-1-2-4-10(9)14/h5-6,9-10H,1-4,7-8H2,(H,15,16).
What are the key properties of 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid?
5-(2,3,3a,4,5,6,7,7a-octahydroindol-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 5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 82747749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).