ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate

C10H8BrFO4S — CID 59632197

IUPACethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(F)C(=O)c1ccc(Br)s1
InChIInChI=1S/C10H8BrFO4S/c1-2-16-10(15)9(14)7(12)8(13)5-3-4-6(11)17-5/h3-4,7H,2H2,1H3
InChIKeyFUWIJFLTNQDAHD-UHFFFAOYSA-N
MW323.14 g/mol
LogP2.16
Rot. Bonds5

About ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate

ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate (PubChem CID 59632197) has the molecular formula C10H8BrFO4S and a molecular weight of 323.14 g/mol. Its IUPAC name is ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
PubChem CID59632197
Molecular FormulaC10H8BrFO4S
Molecular Weight323.14 g/mol
Exact Mass321.93
IUPAC Nameethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)C(F)C(=O)c1ccc(Br)s1
InChIInChI=1S/C10H8BrFO4S/c1-2-16-10(15)9(14)7(12)8(13)5-3-4-6(11)17-5/h3-4,7H,2H2,1H3
InChIKeyFUWIJFLTNQDAHD-UHFFFAOYSA-N
XLogP2.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate
CID 162123779
ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
CID 125473072
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
ethyl 2-(5-bromothiophen-2-yl)-3-cyclohexylprop-2-enoate
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methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
CID 82490118
1-(5-bromothiophen-2-yl)-2-chloropropan-1-one
CID 61103388
2-amino-1-(5-bromothiophen-2-yl)-3-(dimethylamino)propan-1-one
CID 83694135
(E)-1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 63710966
1-(5-bromothiophen-2-yl)-3-ethoxyprop-2-en-1-one
CID 76951531
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate (CID 59632197) is ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate is CCOC(=O)C(=O)C(F)C(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate?
The InChIKey is FUWIJFLTNQDAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4S/c1-2-16-10(15)9(14)7(12)8(13)5-3-4-6(11)17-5/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate?
ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate has a molecular weight of 323.14 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate is sourced from PubChem (CID 59632197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).