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

C9H13NO4S3 — CID 112657971

IUPAC5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C9H13NO4S3/c1-10(3-4-15-2)17(13,14)8-5-7(6-16-8)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyGSKOWKJALIJECP-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.43
Rot. Bonds6

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

5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid (PubChem CID 112657971) has the molecular formula C9H13NO4S3 and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid
PubChem CID112657971
Molecular FormulaC9H13NO4S3
Molecular Weight295.41 g/mol
Exact Mass295.00
IUPAC Name5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid
SMILESCSCCN(C)S(=O)(=O)c1cc(C(=O)O)cs1
InChIInChI=1S/C9H13NO4S3/c1-10(3-4-15-2)17(13,14)8-5-7(6-16-8)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyGSKOWKJALIJECP-UHFFFAOYSA-N
XLogP1.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[methyl(pent-4-enyl)sulfamoyl]thiophene-3-carboxylic acid
CID 113437786
4-ethyl-3-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 115985490
5-[(3-hydroxyphenyl)methyl-methylsulfamoyl]thiophene-3-carboxylic acid
CID 60951080
5-[cyclobutyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 104656510
5-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 64510074
5-[butyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 60951577
5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 45299087
5-[methyl-[(1-methylpiperidin-4-yl)methyl]sulfamoyl]thiophene-3-carboxylic acid
CID 63236674
5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]thiophene-3-carboxylic acid
CID 64512983
5-(4-methylsulfanylbutan-2-ylsulfamoyl)thiophene-3-carboxylic acid
CID 104654871
5-[methyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]thiophene-3-carboxylic acid
CID 60681316
5-methyl-4-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 112657989

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid (CID 112657971) is 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid is CSCCN(C)S(=O)(=O)c1cc(C(=O)O)cs1.
What is the InChIKey of 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid?
The InChIKey is GSKOWKJALIJECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S3/c1-10(3-4-15-2)17(13,14)8-5-7(6-16-8)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid?
5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid has a molecular weight of 295.41 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(2-methylsulfanylethyl)sulfamoyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 112657971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).