4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid

C20H15ClFNO3S — CID 25227060

IUPAC4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H15ClFNO3S/c21-14-6-4-13(5-7-14)16-11-27-19(18(16)20(25)26)23-17(24)10-3-12-1-8-15(22)9-2-12/h1-2,4-9,11H,3,10H2,(H,23,24)(H,25,26)
InChIKeyFPUHHWYMUBTYKQ-UHFFFAOYSA-N
MW403.86 g/mol
LogP5.48
Rot. Bonds6

About 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (PubChem CID 25227060) has the molecular formula C20H15ClFNO3S and a molecular weight of 403.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
PubChem CID25227060
Molecular FormulaC20H15ClFNO3S
Molecular Weight403.86 g/mol
Exact Mass403.04
IUPAC Name4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
SMILESO=C(CCc1ccc(F)cc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H15ClFNO3S/c21-14-6-4-13(5-7-14)16-11-27-19(18(16)20(25)26)23-17(24)10-3-12-1-8-15(22)9-2-12/h1-2,4-9,11H,3,10H2,(H,23,24)(H,25,26)
InChIKeyFPUHHWYMUBTYKQ-UHFFFAOYSA-N
XLogP5.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.86
LogP ≤ 55.48
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-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
methyl 4-(4-fluorophenyl)-2-[3-(4-methoxyphenyl)propanoylamino]thiophene-3-carboxylate
CID 3544782
ethyl 4-(4-fluorophenyl)-2-[3-(4-methylphenyl)propanoylamino]thiophene-3-carboxylate
CID 19220566
[4-(4-bromophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carbonyl] 4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91085298
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866
4-(4-bromophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-[(2-fluorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid;4-(4-bromophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 158714017
5-tert-butyl-4-(4-chlorophenyl)-2-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 160879325
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid (CID 25227060) is 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is O=C(CCc1ccc(F)cc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
The InChIKey is FPUHHWYMUBTYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFNO3S/c21-14-6-4-13(5-7-14)16-11-27-19(18(16)20(25)26)23-17(24)10-3-12-1-8-15(22)9-2-12/h1-2,4-9,11H,3,10H2,(H,23,24)(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid has a molecular weight of 403.86 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 25227060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).