5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid

C18H11Cl2NO4S — CID 149295665

IUPAC5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)s1
InChIInChI=1S/C18H11Cl2NO4S/c19-11-7-9(14-5-6-15(26-14)18(24)25)8-12(20)16(11)21-13-4-2-1-3-10(13)17(22)23/h1-8,21H,(H,22,23)(H,24,25)
InChIKeyXVSRNQOQICIAGA-UHFFFAOYSA-N
MW408.26 g/mol
LogP5.86
Rot. Bonds5

About 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid

5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid (PubChem CID 149295665) has the molecular formula C18H11Cl2NO4S and a molecular weight of 408.26 g/mol. Its IUPAC name is 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid
PubChem CID149295665
Molecular FormulaC18H11Cl2NO4S
Molecular Weight408.26 g/mol
Exact Mass406.98
IUPAC Name5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)s1
InChIInChI=1S/C18H11Cl2NO4S/c19-11-7-9(14-5-6-15(26-14)18(24)25)8-12(20)16(11)21-13-4-2-1-3-10(13)17(22)23/h1-8,21H,(H,22,23)(H,24,25)
InChIKeyXVSRNQOQICIAGA-UHFFFAOYSA-N
XLogP5.86
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid (CID 149295665) is 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)s1.
What is the InChIKey of 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid?
The InChIKey is XVSRNQOQICIAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO4S/c19-11-7-9(14-5-6-15(26-14)18(24)25)8-12(20)16(11)21-13-4-2-1-3-10(13)17(22)23/h1-8,21H,(H,22,23)(H,24,25).
What are the key properties of 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid?
5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid has a molecular weight of 408.26 g/mol, XLogP of 5.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 149295665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).