5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid

C12H18N2O4S2 — CID 81464542

IUPAC5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)s2)CC1N(C)C
InChIInChI=1S/C12H18N2O4S2/c1-8-6-14(7-9(8)13(2)3)20(17,18)11-5-4-10(19-11)12(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyJIQABXQKAIJQPL-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.02
Rot. Bonds4

About 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid

5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 81464542) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID81464542
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)O)s2)CC1N(C)C
InChIInChI=1S/C12H18N2O4S2/c1-8-6-14(7-9(8)13(2)3)20(17,18)11-5-4-10(19-11)12(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyJIQABXQKAIJQPL-UHFFFAOYSA-N
XLogP1.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 81453002
5-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 54907275
5-pyrrolidin-1-ylsulfonylthiophene-2-carboxylic acid
CID 61027232
5-(4-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907129
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907417
5-[(3R)-3-methoxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 167188471
5-(3-ethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907136
5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61027124
[5-(3,4-dimethylpyrrolidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 79187616
5-(2-methyl-3-oxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63607534
5-(4-butan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 62773271
5-[cyclopentyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61026500

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid (CID 81464542) is 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid is CC1CN(S(=O)(=O)c2ccc(C(=O)O)s2)CC1N(C)C.
What is the InChIKey of 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is JIQABXQKAIJQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-8-6-14(7-9(8)13(2)3)20(17,18)11-5-4-10(19-11)12(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid?
5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 81464542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).