4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid

C11H14N2O4S2 — CID 63328576

IUPAC4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid
SMILESCCC(CC#N)NS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H14N2O4S2/c1-3-8(4-5-12)13-19(16,17)10-6-9(11(14)15)18-7(10)2/h6,8,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyXDUCELDRUNPTIH-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.73
Rot. Bonds6

About 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid

4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid (PubChem CID 63328576) has the molecular formula C11H14N2O4S2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid
PubChem CID63328576
Molecular FormulaC11H14N2O4S2
Molecular Weight302.38 g/mol
Exact Mass302.04
IUPAC Name4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid
SMILESCCC(CC#N)NS(=O)(=O)c1cc(C(=O)O)sc1C
InChIInChI=1S/C11H14N2O4S2/c1-3-8(4-5-12)13-19(16,17)10-6-9(11(14)15)18-7(10)2/h6,8,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyXDUCELDRUNPTIH-UHFFFAOYSA-N
XLogP1.73
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid (CID 63328576) is 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid is CCC(CC#N)NS(=O)(=O)c1cc(C(=O)O)sc1C.
What is the InChIKey of 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
The InChIKey is XDUCELDRUNPTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2/c1-3-8(4-5-12)13-19(16,17)10-6-9(11(14)15)18-7(10)2/h6,8,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid?
4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid has a molecular weight of 302.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanobutan-2-ylsulfamoyl)-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 63328576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).