3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

C12H15N3O4S2 — CID 25248155

IUPAC3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCCn1nccc1CN(C)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C12H15N3O4S2/c1-3-15-9(4-6-13-15)8-14(2)21(18,19)10-5-7-20-11(10)12(16)17/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeyMXHRMFLVMJIBHF-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.48
Rot. Bonds6

About 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid

3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 25248155) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID25248155
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
SMILESCCn1nccc1CN(C)S(=O)(=O)c1ccsc1C(=O)O
InChIInChI=1S/C12H15N3O4S2/c1-3-15-9(4-6-13-15)8-14(2)21(18,19)10-5-7-20-11(10)12(16)17/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeyMXHRMFLVMJIBHF-UHFFFAOYSA-N
XLogP1.48
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid (CID 25248155) is 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is CCn1nccc1CN(C)S(=O)(=O)c1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is MXHRMFLVMJIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-3-15-9(4-6-13-15)8-14(2)21(18,19)10-5-7-20-11(10)12(16)17/h4-7H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid?
3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25248155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).