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

C22H20BrNO3S — CID 59536006

IUPAC4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
SMILESCC(C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C22H20BrNO3S/c1-13(15-6-4-3-5-7-15)14(2)20(25)24-21-19(22(26)27)18(12-28-21)16-8-10-17(23)11-9-16/h3-14H,1-2H3,(H,24,25)(H,26,27)
InChIKeyAPXWXALAZDVJJH-UHFFFAOYSA-N
MW458.38 g/mol
LogP6.25
Rot. Bonds6

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

4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid (PubChem CID 59536006) has the molecular formula C22H20BrNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
PubChem CID59536006
Molecular FormulaC22H20BrNO3S
Molecular Weight458.38 g/mol
Exact Mass457.03
IUPAC Name4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
SMILESCC(C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)C(C)c1ccccc1
InChIInChI=1S/C22H20BrNO3S/c1-13(15-6-4-3-5-7-15)14(2)20(25)24-21-19(22(26)27)18(12-28-21)16-8-10-17(23)11-9-16/h3-14H,1-2H3,(H,24,25)(H,26,27)
InChIKeyAPXWXALAZDVJJH-UHFFFAOYSA-N
XLogP6.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.38
LogP ≤ 56.25
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-bromophenyl)-2-[[3-(2,6-dichlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295377
2-(phenylcarbamoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylic acid
CID 28859964
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87308439
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
2-[(4-bromobenzoyl)amino]-4-(3,5-dichlorophenyl)thiophene-3-carboxylic acid
CID 25225371
4-(4-chlorophenyl)-2-[[(2S)-3-(2-chlorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid
CID 58295629
methyl 2-[(2,2-diphenylacetyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 4244195
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid (CID 59536006) is 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid is CC(C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O)C(C)c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is APXWXALAZDVJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO3S/c1-13(15-6-4-3-5-7-15)14(2)20(25)24-21-19(22(26)27)18(12-28-21)16-8-10-17(23)11-9-16/h3-14H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 458.38 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 59536006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).