4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid

C21H15ClN2O4S — CID 89458037

IUPAC4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H15ClN2O4S/c22-14-7-5-12(6-8-14)15-11-29-19(17(15)21(27)28)23-18(25)20(26)24-10-9-13-3-1-2-4-16(13)24/h1-8,11H,9-10H2,(H,23,25)(H,27,28)
InChIKeyIEQSNOOFZBUXJG-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.29
Rot. Bonds3

About 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid (PubChem CID 89458037) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid
PubChem CID89458037
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)C(=O)N1CCc2ccccc21
InChIInChI=1S/C21H15ClN2O4S/c22-14-7-5-12(6-8-14)15-11-29-19(17(15)21(27)28)23-18(25)20(26)24-10-9-13-3-1-2-4-16(13)24/h1-8,11H,9-10H2,(H,23,25)(H,27,28)
InChIKeyIEQSNOOFZBUXJG-UHFFFAOYSA-N
XLogP4.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydroindol-1-yl)-2-oxo-N-phenylacetamide
CID 108521834
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108530542
2-[[(Z)-2-amino-3-(2-aminophenyl)prop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 58417695
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108531995
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275
N-benzyl-2-(2,3-dihydroindol-1-yl)-2-oxoacetamide
CID 108508973
2-(2,3-dihydroindol-1-yl)-N-(5-hydroxynaphthalen-1-yl)-2-oxoacetamide
CID 108509407
2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]benzamide
CID 108529414
4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457991

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid (CID 89458037) is 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)C(=O)N1CCc2ccccc21.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid?
The InChIKey is IEQSNOOFZBUXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c22-14-7-5-12(6-8-14)15-11-29-19(17(15)21(27)28)23-18(25)20(26)24-10-9-13-3-1-2-4-16(13)24/h1-8,11H,9-10H2,(H,23,25)(H,27,28).
What are the key properties of 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid has a molecular weight of 426.88 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89458037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).