2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid

C21H19NO6S — CID 69088842

IUPAC2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(=O)O)c2C)cc1
InChIInChI=1S/C21H19NO6S/c1-13-18(20(23)21(24)25)12-19(14-4-10-17(11-5-14)29(3,26)27)22(13)15-6-8-16(28-2)9-7-15/h4-12H,1-3H3,(H,24,25)
InChIKeySWPRRURDCNVWSB-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.13
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid

2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid (PubChem CID 69088842) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid
PubChem CID69088842
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid
SMILESCOc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(=O)O)c2C)cc1
InChIInChI=1S/C21H19NO6S/c1-13-18(20(23)21(24)25)12-19(14-4-10-17(11-5-14)29(3,26)27)22(13)15-6-8-16(28-2)9-7-15/h4-12H,1-3H3,(H,24,25)
InChIKeySWPRRURDCNVWSB-UHFFFAOYSA-N
XLogP3.13
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid (CID 69088842) is 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid is COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(C(=O)C(=O)O)c2C)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid?
The InChIKey is SWPRRURDCNVWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6S/c1-13-18(20(23)21(24)25)12-19(14-4-10-17(11-5-14)29(3,26)27)22(13)15-6-8-16(28-2)9-7-15/h4-12H,1-3H3,(H,24,25).
What are the key properties of 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid?
2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid has a molecular weight of 413.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 69088842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).