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

C13H20N2O4S2 — CID 81453002

IUPAC4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H20N2O4S2/c1-8-6-15(7-10(8)14(3)4)21(18,19)12-5-11(13(16)17)20-9(12)2/h5,8,10H,6-7H2,1-4H3,(H,16,17)
InChIKeyDGGRBKKDJFNNOP-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.33
Rot. Bonds4

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

4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid (PubChem CID 81453002) has the molecular formula C13H20N2O4S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
PubChem CID81453002
Molecular FormulaC13H20N2O4S2
Molecular Weight332.45 g/mol
Exact Mass332.09
IUPAC Name4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)N1CC(C)C(N(C)C)C1
InChIInChI=1S/C13H20N2O4S2/c1-8-6-15(7-10(8)14(3)4)21(18,19)12-5-11(13(16)17)20-9(12)2/h5,8,10H,6-7H2,1-4H3,(H,16,17)
InChIKeyDGGRBKKDJFNNOP-UHFFFAOYSA-N
XLogP1.33
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 81464542
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
5-methyl-4-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 63327924
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 115965130
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
4-[cyclopropylmethyl(methyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 55200554
5-methyl-4-(4-propan-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63329080
4-(2,3-dimethylpiperidin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63328876
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63610212
4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63973091
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
1-(5-amino-2-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81460569

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid (CID 81453002) is 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1S(=O)(=O)N1CC(C)C(N(C)C)C1.
What is the InChIKey of 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The InChIKey is DGGRBKKDJFNNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S2/c1-8-6-15(7-10(8)14(3)4)21(18,19)12-5-11(13(16)17)20-9(12)2/h5,8,10H,6-7H2,1-4H3,(H,16,17).
What are the key properties of 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 81453002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).