tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate

C12H13BrO4S — CID 116836433

IUPACtert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H13BrO4S/c1-12(2,3)17-11(16)8(15)6-7(14)9-4-5-10(13)18-9/h4-5H,6H2,1-3H3
InChIKeyQCKBJJQLERBXNN-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate

tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate (PubChem CID 116836433) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
PubChem CID116836433
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Nametert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H13BrO4S/c1-12(2,3)17-11(16)8(15)6-7(14)9-4-5-10(13)18-9/h4-5H,6H2,1-3H3
InChIKeyQCKBJJQLERBXNN-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.99
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

tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836436
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631
tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
CID 46190446
tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856528
tert-butyl N-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]carbamate
CID 55972015
1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
CID 43794754
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
1-(5-bromothiophen-2-yl)-2-[methyl(2-methylbutan-2-yl)amino]ethanone
CID 63964423
but-2-ynyl 5-bromothiophene-2-carboxylate
CID 130718812
tert-butyl 2-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-4-methylpiperidine-1-carboxylate
CID 104892466
1-(5-bromothiophen-2-yl)-2,2-difluoropropan-1-one
CID 126985911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate (CID 116836433) is tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)c1ccc(Br)s1.
What is the InChIKey of tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate?
The InChIKey is QCKBJJQLERBXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-12(2,3)17-11(16)8(15)6-7(14)9-4-5-10(13)18-9/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate?
tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate has a molecular weight of 333.20 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 116836433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).