5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid

C11H13NO4S2 — CID 114160472

IUPAC5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESC#CC(CC)NS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H13NO4S2/c1-4-8(5-2)12-18(15,16)10-6-9(11(13)14)17-7(10)3/h1,6,8,12H,5H2,2-3H3,(H,13,14)
InChIKeyADMFFMUZPYHRBA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.44
Rot. Bonds5

About 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid

5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 114160472) has the molecular formula C11H13NO4S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID114160472
Molecular FormulaC11H13NO4S2
Molecular Weight287.36 g/mol
Exact Mass287.03
IUPAC Name5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESC#CC(CC)NS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H13NO4S2/c1-4-8(5-2)12-18(15,16)10-6-9(11(13)14)17-7(10)3/h1,6,8,12H,5H2,2-3H3,(H,13,14)
InChIKeyADMFFMUZPYHRBA-UHFFFAOYSA-N
XLogP1.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.44
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-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328576
4-(1-cyclopropylbutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63994247
5-methyl-4-(5-methylhexan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 63328950
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328909
5-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 63329090
4-(1-cyclopropylethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 55203054
4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328902
5-methyl-4-(1-pyrazol-1-ylpropan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 63328643
4-[2-(methanesulfonamido)ethylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328601
4-[(2-hydroxy-2-methylbutyl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 65105337
5-methyl-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 63329135
2-methyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106898671

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid (CID 114160472) is 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid is C#CC(CC)NS(=O)(=O)c1cc(C(=O)O)sc1C.
What is the InChIKey of 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is ADMFFMUZPYHRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S2/c1-4-8(5-2)12-18(15,16)10-6-9(11(13)14)17-7(10)3/h1,6,8,12H,5H2,2-3H3,(H,13,14).
What are the key properties of 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid?
5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(pent-1-yn-3-ylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 114160472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).