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

C20H17NO5S2 — CID 506523

IUPAC5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccccc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H17NO5S2/c1-12-5-3-4-6-18(12)28(25,26)21-16-11-17(27-19(16)20(23)24)15-9-7-14(8-10-15)13(2)22/h3-11,21H,1-2H3,(H,23,24)
InChIKeyGZABBCGORNZLBS-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.43
Rot. Bonds6

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

5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (PubChem CID 506523) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
PubChem CID506523
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccccc3C)c(C(=O)O)s2)cc1
InChIInChI=1S/C20H17NO5S2/c1-12-5-3-4-6-18(12)28(25,26)21-16-11-17(27-19(16)20(23)24)15-9-7-14(8-10-15)13(2)22/h3-11,21H,1-2H3,(H,23,24)
InChIKeyGZABBCGORNZLBS-UHFFFAOYSA-N
XLogP4.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.43
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-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid (CID 506523) is 5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is CC(=O)c1ccc(-c2cc(NS(=O)(=O)c3ccccc3C)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
The InChIKey is GZABBCGORNZLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-12-5-3-4-6-18(12)28(25,26)21-16-11-17(27-19(16)20(23)24)15-9-7-14(8-10-15)13(2)22/h3-11,21H,1-2H3,(H,23,24).
What are the key properties of 5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid?
5-(4-acetylphenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 4.43, 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-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 506523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).