5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid

C9H10N2O4S2 — CID 55102481

IUPAC5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCC#N)sc1C(=O)O
InChIInChI=1S/C9H10N2O4S2/c1-6-5-7(16-8(6)9(12)13)17(14,15)11-4-2-3-10/h5,11H,2,4H2,1H3,(H,12,13)
InChIKeyJFJOJYJLUFEUFX-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.95
Rot. Bonds5

About 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid

5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid (PubChem CID 55102481) has the molecular formula C9H10N2O4S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
PubChem CID55102481
Molecular FormulaC9H10N2O4S2
Molecular Weight274.32 g/mol
Exact Mass274.01
IUPAC Name5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)NCCC#N)sc1C(=O)O
InChIInChI=1S/C9H10N2O4S2/c1-6-5-7(16-8(6)9(12)13)17(14,15)11-4-2-3-10/h5,11H,2,4H2,1H3,(H,12,13)
InChIKeyJFJOJYJLUFEUFX-UHFFFAOYSA-N
XLogP0.95
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43314407
3-methyl-5-(prop-2-ynylsulfamoyl)thiophene-2-carboxylic acid
CID 43314508
5-[(4-amino-4-oxobutyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60863201
3-methyl-5-(5-methylhexylsulfamoyl)thiophene-2-carboxylic acid
CID 115325049
5-[(1-hydroxycyclopentyl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 65105762
5-(benzylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 43314482
3-methyl-5-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102903686
5-[(4-hydroxyoxan-4-yl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 81133871
5-(2,3-dihydroxypropylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 66170587
5-[(4-hydroxyphenyl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 114331333
5-[(5-ethylthiophen-2-yl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 104654476
3-methyl-5-(propan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 43314392

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid (CID 55102481) is 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)NCCC#N)sc1C(=O)O.
What is the InChIKey of 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
The InChIKey is JFJOJYJLUFEUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S2/c1-6-5-7(16-8(6)9(12)13)17(14,15)11-4-2-3-10/h5,11H,2,4H2,1H3,(H,12,13).
What are the key properties of 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid?
5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 55102481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).