4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid

C12H17NO5S2 — CID 64571052

IUPAC4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCOCC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)C1
InChIInChI=1S/C12H17NO5S2/c1-8-11(5-10(19-8)12(14)15)20(16,17)13-4-3-9(6-13)7-18-2/h5,9H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyLDVWTOAPOLSDSY-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.41
Rot. Bonds5

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

4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid (PubChem CID 64571052) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
PubChem CID64571052
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
SMILESCOCC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)C1
InChIInChI=1S/C12H17NO5S2/c1-8-11(5-10(19-8)12(14)15)20(16,17)13-4-3-9(6-13)7-18-2/h5,9H,3-4,6-7H2,1-2H3,(H,14,15)
InChIKeyLDVWTOAPOLSDSY-UHFFFAOYSA-N
XLogP1.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63973091
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 115965130
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63610212
5-methyl-4-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 63327924
4-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylfuran-2-carboxylic acid
CID 106586193
4-chloro-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 64569842
4-[3-(2-methoxyethyl)-4-oxoimidazolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 146093019
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 81453002
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
4-[cyclopropylmethyl(methyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 55200554

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid (CID 64571052) is 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid is COCC1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)C1.
What is the InChIKey of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
The InChIKey is LDVWTOAPOLSDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8-11(5-10(19-8)12(14)15)20(16,17)13-4-3-9(6-13)7-18-2/h5,9H,3-4,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid?
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 64571052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).