4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid

C23H23NO3S — CID 143954326

IUPAC4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)CC(C)(C)c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C23H23NO3S/c1-15-9-11-16(12-10-15)18-14-28-21(20(18)22(26)27)24-19(25)13-23(2,3)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyDKQUCADDIOXGOD-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.73
Rot. Bonds6

About 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid

4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid (PubChem CID 143954326) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
PubChem CID143954326
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)CC(C)(C)c3ccccc3)c2C(=O)O)cc1
InChIInChI=1S/C23H23NO3S/c1-15-9-11-16(12-10-15)18-14-28-21(20(18)22(26)27)24-19(25)13-23(2,3)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyDKQUCADDIOXGOD-UHFFFAOYSA-N
XLogP5.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-[[2-(N-ethylanilino)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28866266
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 28859679
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19237094

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid (CID 143954326) is 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)CC(C)(C)c3ccccc3)c2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is DKQUCADDIOXGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-15-9-11-16(12-10-15)18-14-28-21(20(18)22(26)27)24-19(25)13-23(2,3)17-7-5-4-6-8-17/h4-12,14H,13H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[(3-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 143954326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).