3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid

C18H20O4S2Si — CID 58390671

IUPAC3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(C#C[Si](C)(C)C)sc1C(=O)O
InChIInChI=1S/C18H20O4S2Si/c1-13-7-5-6-8-16(13)24(21,22)12-14-11-15(9-10-25(2,3)4)23-17(14)18(19)20/h5-8,11H,12H2,1-4H3,(H,19,20)
InChIKeyARRHEAZBFHYNHR-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.96
Rot. Bonds4

About 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid

3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid (PubChem CID 58390671) has the molecular formula C18H20O4S2Si and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid
PubChem CID58390671
Molecular FormulaC18H20O4S2Si
Molecular Weight392.57 g/mol
Exact Mass392.06
IUPAC Name3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)Cc1cc(C#C[Si](C)(C)C)sc1C(=O)O
InChIInChI=1S/C18H20O4S2Si/c1-13-7-5-6-8-16(13)24(21,22)12-14-11-15(9-10-25(2,3)4)23-17(14)18(19)20/h5-8,11H,12H2,1-4H3,(H,19,20)
InChIKeyARRHEAZBFHYNHR-UHFFFAOYSA-N
XLogP3.96
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylphenyl)sulfonylmethyl]-5-quinolin-8-ylthiophene-2-carboxylic acid
CID 58390751
5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390779
5-[(E)-2-(4-chlorophenyl)ethenyl]-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390798
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297
3-[(2-fluorophenyl)sulfonylmethyl]-5-phenylthiophene-2-carboxylic acid
CID 58390703
3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 53213816
2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
CID 60892582
3-[(2,4-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63640080
5-phenyl-3-[[2-(trifluoromethoxy)phenyl]sulfonylmethyl]thiophene-2-carboxylic acid
CID 58390754
2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
2-(2-methylphenyl)sulfonyl-1-phenylethanone
CID 53400632
5-fluoro-2-[(2-methylphenyl)sulfonylmethyl]aniline
CID 64769198

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid (CID 58390671) is 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid is Cc1ccccc1S(=O)(=O)Cc1cc(C#C[Si](C)(C)C)sc1C(=O)O.
What is the InChIKey of 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid?
The InChIKey is ARRHEAZBFHYNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S2Si/c1-13-7-5-6-8-16(13)24(21,22)12-14-11-15(9-10-25(2,3)4)23-17(14)18(19)20/h5-8,11H,12H2,1-4H3,(H,19,20).
What are the key properties of 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid?
3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid has a molecular weight of 392.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)sulfonylmethyl]-5-(2-trimethylsilylethynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 58390671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).