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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Related Compounds

2-[2,6-dichloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoic acid
CID 138393314
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
5-(4-phenylphenyl)thiophene-2-carboxylic acid
CID 7130760
2-[2,6-dichloro-4-hydroxy-3-(hydroxymethyl)anilino]benzoic acid
CID 163038116
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
2-(2-bromo-3-chloroanilino)benzoic acid
CID 103480389
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-[(2,5-dichloropyrimidin-4-yl)amino]benzoic acid
CID 71501536

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).