5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid

C12H14N2O4S2 — CID 61040162

IUPAC5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N(CCC#N)C2CC2)sc1C(=O)O
InChIInChI=1S/C12H14N2O4S2/c1-8-7-10(19-11(8)12(15)16)20(17,18)14(6-2-5-13)9-3-4-9/h7,9H,2-4,6H2,1H3,(H,15,16)
InChIKeyDYCODFFZRJOKBO-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.82
Rot. Bonds6

About 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid

5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid (PubChem CID 61040162) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
PubChem CID61040162
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N(CCC#N)C2CC2)sc1C(=O)O
InChIInChI=1S/C12H14N2O4S2/c1-8-7-10(19-11(8)12(15)16)20(17,18)14(6-2-5-13)9-3-4-9/h7,9H,2-4,6H2,1H3,(H,15,16)
InChIKeyDYCODFFZRJOKBO-UHFFFAOYSA-N
XLogP1.82
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[cyclopropyl(2-hydroxyethyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43578743
5-[cyclopentyl(2-hydroxyethyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60950437
5-[cyclopropyl(2-methylpropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60952426
5-[cyclopropylmethyl(methyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 60950394
5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 55102481
5-[hydroxy(methyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 127020813
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-4,5-dimethylbenzenesulfonamide
CID 61126052
3-amino-N-(2-cyanoethyl)-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106504507
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
3-methyl-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 63275730
5-[(1-hydroxycyclopentyl)methylsulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 65105762
N-(2-cyanoethyl)-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 60580456

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid (CID 61040162) is 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid is Cc1cc(S(=O)(=O)N(CCC#N)C2CC2)sc1C(=O)O.
What is the InChIKey of 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
The InChIKey is DYCODFFZRJOKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c1-8-7-10(19-11(8)12(15)16)20(17,18)14(6-2-5-13)9-3-4-9/h7,9H,2-4,6H2,1H3,(H,15,16).
What are the key properties of 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid?
5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(cyclopropyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 61040162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).