4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid

C29H21ClN2O6S2 — CID 67298892

About 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid

4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid (PubChem CID 67298892) has the molecular formula C29H21ClN2O6S2 and a molecular weight of 593.08 g/mol. Its IUPAC name is 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid
• PubChem CID: 67298892
• Molecular Formula: C29H21ClN2O6S2
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.05
• IUPAC Name: 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid
• SMILES: Cc1c(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(-c2ccc(Cl)cc2)n(-c2ccccc2)c1C(=O)O
• InChI: InChI=1S/C29H21ClN2O6S2/c1-17-24(28(33)34)32(21-10-6-3-7-11-21)25(19-12-14-20(30)15-13-19)27(17)40(37,38)31-22-16-23(39-26(22)29(35)36)18-8-4-2-5-9-18/h2-16,31H,1H3,(H,33,34)(H,35,36)
• InChIKey: RTXKYCPHFHNKNA-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 125.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid?

The IUPAC name of 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid (CID 67298892) is 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid?

The canonical SMILES for 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid is Cc1c(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(-c2ccc(Cl)cc2)n(-c2ccccc2)c1C(=O)O.

What is the InChIKey of 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid?

The InChIKey is RTXKYCPHFHNKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O6S2/c1-17-24(28(33)34)32(21-10-6-3-7-11-21)25(19-12-14-20(30)15-13-19)27(17)40(37,38)31-22-16-23(39-26(22)29(35)36)18-8-4-2-5-9-18/h2-16,31H,1H3,(H,33,34)(H,35,36).

What are the key properties of 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid?

4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid has a molecular weight of 593.08 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid is sourced from PubChem (CID 67298892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).