5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid

C21H20O5S2 — CID 58390779

IUPAC5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(CS(=O)(=O)c3ccccc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H20O5S2/c1-3-26-17-10-8-15(9-11-17)18-12-16(20(27-18)21(22)23)13-28(24,25)19-7-5-4-6-14(19)2/h4-12H,3,13H2,1-2H3,(H,22,23)
InChIKeyODVNOXJUYMRLAS-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.79
Rot. Bonds7

About 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid

5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (PubChem CID 58390779) has the molecular formula C21H20O5S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
PubChem CID58390779
Molecular FormulaC21H20O5S2
Molecular Weight416.52 g/mol
Exact Mass416.08
IUPAC Name5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2cc(CS(=O)(=O)c3ccccc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H20O5S2/c1-3-26-17-10-8-15(9-11-17)18-12-16(20(27-18)21(22)23)13-28(24,25)19-7-5-4-6-14(19)2/h4-12H,3,13H2,1-2H3,(H,22,23)
InChIKeyODVNOXJUYMRLAS-UHFFFAOYSA-N
XLogP4.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid (CID 58390779) is 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is CCOc1ccc(-c2cc(CS(=O)(=O)c3ccccc3C)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
The InChIKey is ODVNOXJUYMRLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S2/c1-3-26-17-10-8-15(9-11-17)18-12-16(20(27-18)21(22)23)13-28(24,25)19-7-5-4-6-14(19)2/h4-12H,3,13H2,1-2H3,(H,22,23).
What are the key properties of 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid?
5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-[(2-methylphenyl)sulfonylmethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58390779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).