3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid

C11H15NO6S2 — CID 60709040

IUPAC3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C11H15NO6S2/c1-2-18-9(13)4-3-6-12-20(16,17)8-5-7-19-10(8)11(14)15/h5,7,12H,2-4,6H2,1H3,(H,14,15)
InChIKeyYDKXNCXQIAFLCW-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.07
Rot. Bonds8

About 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid

3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 60709040) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID60709040
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C11H15NO6S2/c1-2-18-9(13)4-3-6-12-20(16,17)8-5-7-19-10(8)11(14)15/h5,7,12H,2-4,6H2,1H3,(H,14,15)
InChIKeyYDKXNCXQIAFLCW-UHFFFAOYSA-N
XLogP1.07
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(butylsulfamoyl)thiophene-2-carboxylic acid
CID 17221125
3-[[3-(diethylamino)-3-oxopropyl]sulfamoyl]thiophene-2-carboxylic acid
CID 60925499
3-(4-methylpentylsulfamoyl)thiophene-2-carboxylic acid
CID 60745563
3-(5-hydroxypentylsulfamoyl)thiophene-2-carboxylic acid
CID 107316565
3-(2,2-dimethylpropylsulfamoyl)thiophene-2-carboxylic acid
CID 61167041
3-(4,4,4-trifluorobutylsulfamoyl)thiophene-2-carboxylic acid
CID 113326823
ethyl 4-[(2-phenylphenyl)sulfonylamino]butanoate
CID 134061973
3-[2-[di(propan-2-yl)amino]ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43235766
methyl 3-(3-aminopropylsulfamoyl)thiophene-2-carboxylate
CID 43605768
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 62499441
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
CID 60716385
6-[(4-ethoxy-4-oxobutyl)sulfamoyl]pyridine-3-carboxylic acid
CID 64577123

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid (CID 60709040) is 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid is CCOC(=O)CCCNS(=O)(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is YDKXNCXQIAFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-2-18-9(13)4-3-6-12-20(16,17)8-5-7-19-10(8)11(14)15/h5,7,12H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid?
3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-4-oxobutyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 60709040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).