3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid

C15H22N2O6S2 — CID 72925674

IUPAC3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2ccsc2C(=O)O)C[C@H]1CCC(=O)O
InChIInChI=1S/C15H22N2O6S2/c1-16(2)11-5-7-17(9-10(11)3-4-13(18)19)25(22,23)12-6-8-24-14(12)15(20)21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyXXFQSYSJKROYQS-MNOVXSKESA-N
MW390.48 g/mol
LogP1.25
Rot. Bonds7

About 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid

3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid (PubChem CID 72925674) has the molecular formula C15H22N2O6S2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
PubChem CID72925674
Molecular FormulaC15H22N2O6S2
Molecular Weight390.48 g/mol
Exact Mass390.09
IUPAC Name3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2ccsc2C(=O)O)C[C@H]1CCC(=O)O
InChIInChI=1S/C15H22N2O6S2/c1-16(2)11-5-7-17(9-10(11)3-4-13(18)19)25(22,23)12-6-8-24-14(12)15(20)21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyXXFQSYSJKROYQS-MNOVXSKESA-N
XLogP1.25
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid (CID 72925674) is 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid is CN(C)[C@H]1CCN(S(=O)(=O)c2ccsc2C(=O)O)C[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
The InChIKey is XXFQSYSJKROYQS-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22N2O6S2/c1-16(2)11-5-7-17(9-10(11)3-4-13(18)19)25(22,23)12-6-8-24-14(12)15(20)21/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m1/s1.
What are the key properties of 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid?
3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-(2-carboxyethyl)-4-(dimethylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid is sourced from PubChem (CID 72925674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).