4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid

C13H13NO4S3 — CID 61061735

IUPAC4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCSc1ccccc1NS(=O)(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C13H13NO4S3/c1-2-19-11-6-4-3-5-10(11)14-21(17,18)9-7-12(13(15)16)20-8-9/h3-8,14H,2H2,1H3,(H,15,16)
InChIKeyNTLHZKJHDIREQF-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.36
Rot. Bonds6

About 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid

4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 61061735) has the molecular formula C13H13NO4S3 and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID61061735
Molecular FormulaC13H13NO4S3
Molecular Weight343.45 g/mol
Exact Mass343.00
IUPAC Name4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCCSc1ccccc1NS(=O)(=O)c1csc(C(=O)O)c1
InChIInChI=1S/C13H13NO4S3/c1-2-19-11-6-4-3-5-10(11)14-21(17,18)9-7-12(13(15)16)20-8-9/h3-8,14H,2H2,1H3,(H,15,16)
InChIKeyNTLHZKJHDIREQF-UHFFFAOYSA-N
XLogP3.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-propan-2-ylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61061675
4-ethoxy-N-(2-ethylsulfanylphenyl)benzenesulfonamide
CID 30396497
2-[[5-(methylcarbamoyl)thiophen-3-yl]sulfonylamino]benzoic acid
CID 27261800
N-(2-ethylsulfanylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 28570483
4-[(2,4-dibromophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61062715
4-bromo-N-(2-ethylsulfanylphenyl)-3-fluorobenzenesulfonamide
CID 107649990
2-[[4-(propan-2-ylsulfamoyl)thiophene-2-carbonyl]amino]benzoic acid
CID 6504079
4-(2,1,3-benzoselenadiazol-4-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61062569
4-(benzenesulfonamido)-N-(2-ethylsulfanylphenyl)-3-methylbenzamide
CID 46763590
3-[(2-ethylsulfanylphenyl)sulfamoyl]propanoic acid
CID 60933758
4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81399028
4-[[1-(diethylamino)-1-oxopropan-2-yl]sulfamoyl]thiophene-2-carboxylic acid
CID 61073022

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid (CID 61061735) is 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid is CCSc1ccccc1NS(=O)(=O)c1csc(C(=O)O)c1.
What is the InChIKey of 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is NTLHZKJHDIREQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S3/c1-2-19-11-6-4-3-5-10(11)14-21(17,18)9-7-12(13(15)16)20-8-9/h3-8,14H,2H2,1H3,(H,15,16).
What are the key properties of 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 61061735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).