4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid

C10H13NO5S2 — CID 103531351

IUPAC4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCOC1CCN(S(=O)(=O)c2csc(C(=O)O)c2)C1
InChIInChI=1S/C10H13NO5S2/c1-16-7-2-3-11(5-7)18(14,15)8-4-9(10(12)13)17-6-8/h4,6-7H,2-3,5H2,1H3,(H,12,13)
InChIKeyMTDXKTSKJZWYER-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.86
Rot. Bonds4

About 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid

4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid (PubChem CID 103531351) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
PubChem CID103531351
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
SMILESCOC1CCN(S(=O)(=O)c2csc(C(=O)O)c2)C1
InChIInChI=1S/C10H13NO5S2/c1-16-7-2-3-11(5-7)18(14,15)8-4-9(10(12)13)17-6-8/h4,6-7H,2-3,5H2,1H3,(H,12,13)
InChIKeyMTDXKTSKJZWYER-UHFFFAOYSA-N
XLogP0.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-aminopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 55248008
5-[(3R)-3-methoxypyrrolidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 167188471
4-(3-acetamidopiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 61068084
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61068404
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
2-ethyl-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531318
methyl 5-(3-methoxypyrrolidin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
CID 103531319
4-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61063212
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
methyl 4-piperidin-1-ylsulfonylthiophene-2-carboxylate
CID 27245285
4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63616973
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid (CID 103531351) is 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid is COC1CCN(S(=O)(=O)c2csc(C(=O)O)c2)C1.
What is the InChIKey of 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid?
The InChIKey is MTDXKTSKJZWYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-16-7-2-3-11(5-7)18(14,15)8-4-9(10(12)13)17-6-8/h4,6-7H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid?
4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 103531351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).