3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

C11H15NO6S3 — CID 102748810

IUPAC3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H15NO6S3/c1-7-5-19-9(11(13)14)10(7)21(17,18)12-8-3-2-4-20(15,16)6-8/h5,8,12H,2-4,6H2,1H3,(H,13,14)
InChIKeyGSIYNKCRBRPJGQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.61
Rot. Bonds4

About 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid

3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (PubChem CID 102748810) has the molecular formula C11H15NO6S3 and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
PubChem CID102748810
Molecular FormulaC11H15NO6S3
Molecular Weight353.44 g/mol
Exact Mass353.01
IUPAC Name3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H15NO6S3/c1-7-5-19-9(11(13)14)10(7)21(17,18)12-8-3-2-4-20(15,16)6-8/h5,8,12H,2-4,6H2,1H3,(H,13,14)
InChIKeyGSIYNKCRBRPJGQ-UHFFFAOYSA-N
XLogP0.61
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-ethylcyclohexyl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748547
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663
methyl 4-methyl-3-[(1-methylpiperidin-4-yl)sulfamoyl]thiophene-2-carboxylate
CID 102748004
4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 63922118
methyl 4-methyl-3-[(3-methylcyclohexyl)sulfamoyl]thiophene-2-carboxylate
CID 102747997
4-methyl-3-(thian-2-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 102749042
3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106065974
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide
CID 106065911
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid (CID 102748810) is 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
The InChIKey is GSIYNKCRBRPJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S3/c1-7-5-19-9(11(13)14)10(7)21(17,18)12-8-3-2-4-20(15,16)6-8/h5,8,12H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid?
3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102748810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).