3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid

C13H13NO4S3 — CID 43311197

IUPAC3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCSc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H13NO4S3/c1-8-7-11(20-12(8)13(15)16)21(17,18)14-9-3-5-10(19-2)6-4-9/h3-7,14H,1-2H3,(H,15,16)
InChIKeyJVURCEGCUGDTSI-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.28
Rot. Bonds5

About 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid

3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 43311197) has the molecular formula C13H13NO4S3 and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID43311197
Molecular FormulaC13H13NO4S3
Molecular Weight343.45 g/mol
Exact Mass343.00
IUPAC Name3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCSc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H13NO4S3/c1-8-7-11(20-12(8)13(15)16)21(17,18)14-9-3-5-10(19-2)6-4-9/h3-7,14H,1-2H3,(H,15,16)
InChIKeyJVURCEGCUGDTSI-UHFFFAOYSA-N
XLogP3.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311160
3-methyl-5-[(4-propylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 112826032
5-[(3,5-dimethylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311185
5-[(4-bromo-3-methylphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311184
3-methyl-5-[(4-propan-2-yloxyphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 51115560
3-methyl-5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
CID 51121366
3-methyl-5-[(2,3,4-trifluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 51115485
5-[(2,4-difluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43311182
5-[(2,5-dibromophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 43716909
5-[(2-bromo-5-fluorophenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 103752852
5-[(3-ethoxyphenyl)sulfamoyl]-3-methylthiophene-2-carboxylic acid
CID 56796394
3-methyl-5-(propan-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 43314392

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid (CID 43311197) is 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid is CSc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is JVURCEGCUGDTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S3/c1-8-7-11(20-12(8)13(15)16)21(17,18)14-9-3-5-10(19-2)6-4-9/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid?
3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 43311197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).