3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

C13H13NO4S2 — CID 16771942

IUPAC3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H13NO4S2/c1-8-3-5-10(6-4-8)20(17,18)14-11-7-9(2)12(19-11)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeySLIZASHQPAXUCC-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.86
Rot. Bonds4

About 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid

3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 16771942) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID16771942
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C13H13NO4S2/c1-8-3-5-10(6-4-8)20(17,18)14-11-7-9(2)12(19-11)13(15)16/h3-7,14H,1-2H3,(H,15,16)
InChIKeySLIZASHQPAXUCC-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,4-difluorophenyl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 43343916
5-[(2-chloro-4-methylphenyl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 43361345
3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2,4-dicarboxylic acid
CID 19349749
5-[(2-chlorophenyl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 43123347
5-[(2,3-dichlorophenyl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 43172847
methyl 3-methyl-5-[(4-propan-2-ylphenyl)sulfonylamino]thiophene-2-carboxylate
CID 8842307
3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 16771674
3-methyl-5-(3-methylbutylsulfonylamino)thiophene-2-carboxylic acid
CID 63857124
3-methyl-5-[(4-methylsulfonylbenzoyl)amino]thiophene-2-carboxylic acid
CID 16771048
5-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]-3-methylthiophene-2-carboxylic acid
CID 43172845
methyl 5-[(3,4-dimethoxyphenyl)sulfonylamino]-3-methylthiophene-2-carboxylate
CID 8842360
2-[(4-methylphenyl)sulfonylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 101150458

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (CID 16771942) is 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2cc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is SLIZASHQPAXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-8-3-5-10(6-4-8)20(17,18)14-11-7-9(2)12(19-11)13(15)16/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 16771942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).