5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid

C10H15NO5S3 — CID 106156119

IUPAC5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO5S3/c1-6(8(5-12)17-2)11-19(15,16)9-4-3-7(18-9)10(13)14/h3-4,6,8,11-12H,5H2,1-2H3,(H,13,14)
InChIKeyISNAQGPTZPBFJU-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.84
Rot. Bonds7

About 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid

5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 106156119) has the molecular formula C10H15NO5S3 and a molecular weight of 325.43 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID106156119
Molecular FormulaC10H15NO5S3
Molecular Weight325.43 g/mol
Exact Mass325.01
IUPAC Name5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCSC(CO)C(C)NS(=O)(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO5S3/c1-6(8(5-12)17-2)11-19(15,16)9-4-3-7(18-9)10(13)14/h3-4,6,8,11-12H,5H2,1-2H3,(H,13,14)
InChIKeyISNAQGPTZPBFJU-UHFFFAOYSA-N
XLogP0.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethanolamine thenoate
CID 44154205
3-(Cyclopropylsulfamoyl)thiophene-2-carboxylic acid
CID 16227156
Methyl 3-[(1,1-dioxothiolan-3-yl)sulfamoyl]thiophene-2-carboxylate
CID 2810893
3-(Cycloheptylsulfamoyl)thiophene-2-carboxylic acid
CID 17221131
3-(Methylsulfamoyl)thiophene-2-carboxylic acid
CID 16639914
4-[(Tert-butylamino)sulfonyl]-2-thiophenecarboxylic acid
CID 42562023
Methyl 3-{[(2s)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883316
Methyl 3-{[(2r)-1-methoxy-1-oxopropan-2-yl]sulfamoyl}thiophene-2-carboxylate
CID 129883447
3-{[(1r)-1-Carboxyethyl]sulfamoyl}thiophene-2-carboxylic acid
CID 129883542
3-{[(1s)-1-Carboxyethyl]sulfamoyl}thiophene-2-carboxylic acid
CID 129883554
3-(2,2,2-Trifluoroethylsulfamoyl)thiophene-2-carboxylic acid
CID 43164789
5-(2,2,2-Trifluoroethylsulfamoyl)thiophene-2-carboxylic acid
CID 54907230

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid (CID 106156119) is 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid is CSC(CO)C(C)NS(=O)(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is ISNAQGPTZPBFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S3/c1-6(8(5-12)17-2)11-19(15,16)9-4-3-7(18-9)10(13)14/h3-4,6,8,11-12H,5H2,1-2H3,(H,13,14).
What are the key properties of 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid?
5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-methylsulfanylbutan-2-yl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106156119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).