5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid

C21H19NO5S2 — CID 506524

IUPAC5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H19NO5S2/c1-12-4-9-19(13(2)10-12)29(26,27)22-17-11-18(28-20(17)21(24)25)16-7-5-15(6-8-16)14(3)23/h4-11,22H,1-3H3,(H,24,25)
InChIKeyOGAHZDMHUZJUCM-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.73
Rot. Bonds6

About 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid

5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 506524) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID506524
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Name5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C21H19NO5S2/c1-12-4-9-19(13(2)10-12)29(26,27)22-17-11-18(28-20(17)21(24)25)16-7-5-15(6-8-16)14(3)23/h4-11,22H,1-3H3,(H,24,25)
InChIKeyOGAHZDMHUZJUCM-UHFFFAOYSA-N
XLogP4.73
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid (CID 506524) is 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid is CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is OGAHZDMHUZJUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-12-4-9-19(13(2)10-12)29(26,27)22-17-11-18(28-20(17)21(24)25)16-7-5-15(6-8-16)14(3)23/h4-11,22H,1-3H3,(H,24,25).
What are the key properties of 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 429.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-3-[(2,4-dimethylphenyl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 506524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).