4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid

C21H15BrO3S — CID 58295296

IUPAC4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Cc1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C21H15BrO3S/c22-16-9-7-15(8-10-16)18-13-26-19(20(18)21(24)25)12-17(23)11-6-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,25)/b11-6+
InChIKeyMHFIYFNXQQHHLG-IZZDOVSWSA-N
MW427.32 g/mol
LogP5.70
Rot. Bonds6

About 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid (PubChem CID 58295296) has the molecular formula C21H15BrO3S and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid
PubChem CID58295296
Molecular FormulaC21H15BrO3S
Molecular Weight427.32 g/mol
Exact Mass425.99
IUPAC Name4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)Cc1scc(-c2ccc(Br)cc2)c1C(=O)O
InChIInChI=1S/C21H15BrO3S/c22-16-9-7-15(8-10-16)18-13-26-19(20(18)21(24)25)12-17(23)11-6-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,25)/b11-6+
InChIKeyMHFIYFNXQQHHLG-IZZDOVSWSA-N
XLogP5.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
2-[8-(3-carboxy-4-phenylthiophen-2-yl)-2,7-dioxooctyl]-4-phenylthiophene-3-carboxylic acid
CID 165002047
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
CID 100922757
1-(4-bromophenyl)-5-hydroxypent-1-en-3-one
CID 175031144
4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid
CID 59536087
4-(4-bromophenyl)-2-[(2-methyl-3-phenylbutanoyl)amino]thiophene-3-carboxylic acid
CID 59536006
methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
4-(4-bromophenyl)-2-[1,3-dihydroisoindol-2-yl(formyl)amino]thiophene-3-carboxylic acid
CID 174652592

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid (CID 58295296) is 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid is O=C(/C=C/c1ccccc1)Cc1scc(-c2ccc(Br)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid?
The InChIKey is MHFIYFNXQQHHLG-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H15BrO3S/c22-16-9-7-15(8-10-16)18-13-26-19(20(18)21(24)25)12-17(23)11-6-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,25)/b11-6+.
What are the key properties of 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid has a molecular weight of 427.32 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(E)-2-oxo-4-phenylbut-3-enyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).