4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid

C16H16ClNO3S — CID 913955

IUPAC4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C16H16ClNO3S/c1-16(2,3)15(21)18-13-12(14(19)20)11(8-22-13)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20)
InChIKeySSIDBIZRNIVVFQ-UHFFFAOYSA-N
MW337.83 g/mol
LogP4.75
Rot. Bonds3

About 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 913955) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
PubChem CID913955
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C16H16ClNO3S/c1-16(2,3)15(21)18-13-12(14(19)20)11(8-22-13)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20)
InChIKeySSIDBIZRNIVVFQ-UHFFFAOYSA-N
XLogP4.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)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-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67225341
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
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
propan-2-yl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 5114749

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid (CID 913955) is 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid is CC(C)(C)C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is SSIDBIZRNIVVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-16(2,3)15(21)18-13-12(14(19)20)11(8-22-13)9-4-6-10(17)7-5-9/h4-8H,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 337.83 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 913955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).