5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C14H20N2O6S2 — CID 119221671

IUPAC5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCCCOCC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C14H20N2O6S2/c1-2-7-22-9-12(17)15-3-5-16(6-4-15)24(20,21)13-8-11(10-23-13)14(18)19/h8,10H,2-7,9H2,1H3,(H,18,19)
InChIKeyGNIMRBRKROEEQT-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.71
Rot. Bonds7

About 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 119221671) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID119221671
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESCCCOCC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1
InChIInChI=1S/C14H20N2O6S2/c1-2-7-22-9-12(17)15-3-5-16(6-4-15)24(20,21)13-8-11(10-23-13)14(18)19/h8,10H,2-7,9H2,1H3,(H,18,19)
InChIKeyGNIMRBRKROEEQT-UHFFFAOYSA-N
XLogP0.71
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2,3-dimethylbutanoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119221688
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
5-[4-(2-methylpropyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60681390
5-[4-(pyridine-4-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 119146278
5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 154742803
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-3-carboxylic acid
CID 29289552
methyl 5-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]sulfonylthiophene-3-carboxylate
CID 55607493
5-[4-(3-fluorobenzoyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 45386918
5-(8-azaspiro[4.5]decan-8-ylsulfonyl)thiophene-3-carboxylic acid
CID 63158586
5-[4-(2-amino-2-oxoethyl)piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 60952057
5-(4-hydroxy-4-methylazepan-1-yl)sulfonylthiophene-3-carboxylic acid
CID 107404041
5-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 166240890

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 119221671) is 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is CCCOCC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1.
What is the InChIKey of 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is GNIMRBRKROEEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-2-7-22-9-12(17)15-3-5-16(6-4-15)24(20,21)13-8-11(10-23-13)14(18)19/h8,10H,2-7,9H2,1H3,(H,18,19).
What are the key properties of 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-propoxyacetyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 119221671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).