4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid

C9H9NO4S2 — CID 114414816

IUPAC4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESC#CC(C)NS(=O)(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C9H9NO4S2/c1-3-6(2)10-16(13,14)7-4-8(9(11)12)15-5-7/h1,4-6,10H,2H3,(H,11,12)
InChIKeyLVUXPGCJHOPXOU-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.75
Rot. Bonds4

About 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid

4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 114414816) has the molecular formula C9H9NO4S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID114414816
Molecular FormulaC9H9NO4S2
Molecular Weight259.31 g/mol
Exact Mass259.00
IUPAC Name4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESC#CC(C)NS(=O)(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C9H9NO4S2/c1-3-6(2)10-16(13,14)7-4-8(9(11)12)15-5-7/h1,4-6,10H,2H3,(H,11,12)
InChIKeyLVUXPGCJHOPXOU-UHFFFAOYSA-N
XLogP0.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-1-(4-bromophenyl)ethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81356153
4-[1-(dimethylamino)propan-2-ylsulfamoyl]thiophene-2-carboxylic acid
CID 82945758
4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81399028
4-[[1-(diethylamino)-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 61073022
4-(hydrazinesulfonyl)thiophene-2-carboxylic acid
CID 12704290
4-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106185920
(2R)-2-[(5-carbamoylthiophen-3-yl)sulfonylamino]propanoic acid
CID 40634872
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 61072770
4-(1-imidazol-1-ylpropan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61355869
4-[(2-propan-2-ylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61061675
4-[(4-amino-2-methyl-4-oxobutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 106095780
5-(but-3-yn-2-ylsulfamoyl)-2-propoxybenzoic acid
CID 114414864

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid (CID 114414816) is 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid is C#CC(C)NS(=O)(=O)c1csc(C(=O)O)c1.
What is the InChIKey of 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is LVUXPGCJHOPXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S2/c1-3-6(2)10-16(13,14)7-4-8(9(11)12)15-5-7/h1,4-6,10H,2H3,(H,11,12).
What are the key properties of 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid?
4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-yn-2-ylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 114414816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).