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

C29H21ClN2O6S2 — CID 67298892

IUPAC4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(-c2ccc(Cl)cc2)n(-c2ccccc2)c1C(=O)O
InChIInChI=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)
InChIKeyRTXKYCPHFHNKNA-UHFFFAOYSA-N
MW593.08 g/mol
LogP7.03
Rot. Bonds8

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 Name4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid
PubChem CID67298892
Molecular FormulaC29H21ClN2O6S2
Molecular Weight593.08 g/mol
Exact Mass592.05
IUPAC Name4-[(2-carboxy-5-phenylthiophen-3-yl)sulfamoyl]-5-(4-chlorophenyl)-3-methyl-1-phenylpyrrole-2-carboxylic acid
SMILESCc1c(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c(-c2ccc(Cl)cc2)n(-c2ccccc2)c1C(=O)O
InChIInChI=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)
InChIKeyRTXKYCPHFHNKNA-UHFFFAOYSA-N
XLogP7.03
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).