4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

C20H16ClNO3S — CID 23992898

IUPAC4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H16ClNO3S/c21-15-9-7-14(8-10-15)16-12-26-19(18(16)20(24)25)22-17(23)11-6-13-4-2-1-3-5-13/h1-5,7-10,12H,6,11H2,(H,22,23)(H,24,25)
InChIKeyDZOVNYIHSJWERL-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.34
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 23992898) has the molecular formula C20H16ClNO3S and a molecular weight of 385.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
PubChem CID23992898
Molecular FormulaC20H16ClNO3S
Molecular Weight385.87 g/mol
Exact Mass385.05
IUPAC Name4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C20H16ClNO3S/c21-15-9-7-14(8-10-15)16-12-26-19(18(16)20(24)25)22-17(23)11-6-13-4-2-1-3-5-13/h1-5,7-10,12H,6,11H2,(H,22,23)(H,24,25)
InChIKeyDZOVNYIHSJWERL-UHFFFAOYSA-N
XLogP5.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.34
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-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
CID 58295534
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 25227060
4-(4-chlorophenyl)-2-(2-phenylethylcarbamoylamino)thiophene-3-carboxylic acid
CID 67224626
[4-(4-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carbonyl] 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 91389516
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
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
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
[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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid (CID 23992898) is 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid is O=C(CCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is DZOVNYIHSJWERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO3S/c21-15-9-7-14(8-10-15)16-12-26-19(18(16)20(24)25)22-17(23)11-6-13-4-2-1-3-5-13/h1-5,7-10,12H,6,11H2,(H,22,23)(H,24,25).
What are the key properties of 4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 385.87 g/mol, XLogP of 5.34, 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-phenylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 23992898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).