3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid

C13H14N2O4S2 — CID 60892478

IUPAC3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid
SMILESCc1cc(NS(=O)(=O)CCc2ccncc2)sc1C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-9-8-11(20-12(9)13(16)17)15-21(18,19)7-4-10-2-5-14-6-3-10/h2-3,5-6,8,15H,4,7H2,1H3,(H,16,17)
InChIKeyHWYXUKBKSGAVLA-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.13
Rot. Bonds6

About 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid

3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid (PubChem CID 60892478) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid
PubChem CID60892478
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid
SMILESCc1cc(NS(=O)(=O)CCc2ccncc2)sc1C(=O)O
InChIInChI=1S/C13H14N2O4S2/c1-9-8-11(20-12(9)13(16)17)15-21(18,19)7-4-10-2-5-14-6-3-10/h2-3,5-6,8,15H,4,7H2,1H3,(H,16,17)
InChIKeyHWYXUKBKSGAVLA-UHFFFAOYSA-N
XLogP2.13
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid (CID 60892478) is 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid is Cc1cc(NS(=O)(=O)CCc2ccncc2)sc1C(=O)O.
What is the InChIKey of 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid?
The InChIKey is HWYXUKBKSGAVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-9-8-11(20-12(9)13(16)17)15-21(18,19)7-4-10-2-5-14-6-3-10/h2-3,5-6,8,15H,4,7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid?
3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-pyridin-4-ylethylsulfonylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 60892478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).