4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid

C13H13NO4S3 — CID 79133033

IUPAC4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccccc1Sc1csc(C(=O)O)c1
InChIInChI=1S/C13H13NO4S3/c1-14(2)21(17,18)12-6-4-3-5-10(12)20-9-7-11(13(15)16)19-8-9/h3-8H,1-2H3,(H,15,16)
InChIKeyRONVWUUBFJLZTH-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.85
Rot. Bonds5

About 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid

4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79133033) has the molecular formula C13H13NO4S3 and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79133033
Molecular FormulaC13H13NO4S3
Molecular Weight343.45 g/mol
Exact Mass343.00
IUPAC Name4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccccc1Sc1csc(C(=O)O)c1
InChIInChI=1S/C13H13NO4S3/c1-14(2)21(17,18)12-6-4-3-5-10(12)20-9-7-11(13(15)16)19-8-9/h3-8H,1-2H3,(H,15,16)
InChIKeyRONVWUUBFJLZTH-UHFFFAOYSA-N
XLogP2.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid (CID 79133033) is 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid is CN(C)S(=O)(=O)c1ccccc1Sc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is RONVWUUBFJLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S3/c1-14(2)21(17,18)12-6-4-3-5-10(12)20-9-7-11(13(15)16)19-8-9/h3-8H,1-2H3,(H,15,16).
What are the key properties of 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79133033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).