5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid

C12H16N2O4S2 — CID 61028171

IUPAC5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H16N2O4S2/c1-9(2)8-14(7-3-6-13)20(17,18)11-5-4-10(19-11)12(15)16/h4-5,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyPECWKYGSIJYEDB-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.01
Rot. Bonds7

About 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid

5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 61028171) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID61028171
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H16N2O4S2/c1-9(2)8-14(7-3-6-13)20(17,18)11-5-4-10(19-11)12(15)16/h4-5,9H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyPECWKYGSIJYEDB-UHFFFAOYSA-N
XLogP2.01
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid (CID 61028171) is 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid is CC(C)CN(CCC#N)S(=O)(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is PECWKYGSIJYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-9(2)8-14(7-3-6-13)20(17,18)11-5-4-10(19-11)12(15)16/h4-5,9H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid?
5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(2-methylpropyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 61028171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).