4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid

C21H13ClN2O3S — CID 53380729

IUPAC4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C21H13ClN2O3S/c22-15-7-5-12(6-8-15)16-11-28-20(18(16)21(26)27)24-19(25)14-9-13-3-1-2-4-17(13)23-10-14/h1-11H,(H,24,25)(H,26,27)
InChIKeyJKYVRQAWRYKGBL-UHFFFAOYSA-N
MW408.87 g/mol
LogP5.57
Rot. Bonds4

About 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 53380729) has the molecular formula C21H13ClN2O3S and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid
PubChem CID53380729
Molecular FormulaC21H13ClN2O3S
Molecular Weight408.87 g/mol
Exact Mass408.03
IUPAC Name4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C21H13ClN2O3S/c22-15-7-5-12(6-8-15)16-11-28-20(18(16)21(26)27)24-19(25)14-9-13-3-1-2-4-17(13)23-10-14/h1-11H,(H,24,25)(H,26,27)
InChIKeyJKYVRQAWRYKGBL-UHFFFAOYSA-N
XLogP5.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.87
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid (CID 53380729) is 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cnc2ccccc2c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is JKYVRQAWRYKGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O3S/c22-15-7-5-12(6-8-15)16-11-28-20(18(16)21(26)27)24-19(25)14-9-13-3-1-2-4-17(13)23-10-14/h1-11H,(H,24,25)(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 408.87 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(quinoline-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 53380729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).