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

C21H18ClNO3S — CID 58295534

IUPAC4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C21H18ClNO3S/c22-16-11-9-15(10-12-16)17-13-27-20(19(17)21(25)26)23-18(24)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,23,24)(H,25,26)
InChIKeyGQRGUJXZIVBHGT-UHFFFAOYSA-N
MW399.90 g/mol
LogP5.73
Rot. Bonds7

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

4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid (PubChem CID 58295534) has the molecular formula C21H18ClNO3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
PubChem CID58295534
Molecular FormulaC21H18ClNO3S
Molecular Weight399.90 g/mol
Exact Mass399.07
IUPAC Name4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid
SMILESO=C(CCCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C21H18ClNO3S/c22-16-11-9-15(10-12-16)17-13-27-20(19(17)21(25)26)23-18(24)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,23,24)(H,25,26)
InChIKeyGQRGUJXZIVBHGT-UHFFFAOYSA-N
XLogP5.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.90
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-chlorophenyl)-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid
CID 23992898
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-methylphenyl)-2-(pentanoylamino)thiophene-3-carboxylic acid
CID 28859727
4-[[3-carbamoyl-4-(4-chlorophenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 17378866
4-(4-chlorophenyl)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 59536060
4-(4-chlorophenyl)-2-[1-(2-chlorophenyl)ethenylamino]thiophene-3-carboxylic acid
CID 89177651
[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-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
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-(4-chlorophenyl)-2-[(2-chlorophenyl)methoxycarbonylamino]thiophene-3-carboxylic acid
CID 59536083
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid (CID 58295534) is 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid is O=C(CCCc1ccccc1)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid?
The InChIKey is GQRGUJXZIVBHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3S/c22-16-11-9-15(10-12-16)17-13-27-20(19(17)21(25)26)23-18(24)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,23,24)(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid has a molecular weight of 399.90 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(4-phenylbutanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).