5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid

C12H16N2O5S2 — CID 60952057

IUPAC5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESNC(=O)CC1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H16N2O5S2/c13-10(15)5-8-1-3-14(4-2-8)21(18,19)11-6-9(7-20-11)12(16)17/h6-8H,1-5H2,(H2,13,15)(H,16,17)
InChIKeyGVIIFFUDSVSMIW-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.72
Rot. Bonds5

About 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 60952057) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID60952057
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESNC(=O)CC1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C12H16N2O5S2/c13-10(15)5-8-1-3-14(4-2-8)21(18,19)11-6-9(7-20-11)12(16)17/h6-8H,1-5H2,(H2,13,15)(H,16,17)
InChIKeyGVIIFFUDSVSMIW-UHFFFAOYSA-N
XLogP0.72
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 60952057) is 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid is NC(=O)CC1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1.
What is the InChIKey of 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is GVIIFFUDSVSMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c13-10(15)5-8-1-3-14(4-2-8)21(18,19)11-6-9(7-20-11)12(16)17/h6-8H,1-5H2,(H2,13,15)(H,16,17).
What are the key properties of 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 60952057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).