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

C12H13BrO4S — CID 116836436

IUPACtert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1cc(Br)cs1
InChIInChI=1S/C12H13BrO4S/c1-12(2,3)17-11(16)9(15)5-8(14)10-4-7(13)6-18-10/h4,6H,5H2,1-3H3
InChIKeyKEQBHUQXICROGV-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.99
Rot. Bonds4

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

tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate (PubChem CID 116836436) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate
PubChem CID116836436
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Nametert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)c1cc(Br)cs1
InChIInChI=1S/C12H13BrO4S/c1-12(2,3)17-11(16)9(15)5-8(14)10-4-7(13)6-18-10/h4,6H,5H2,1-3H3
InChIKeyKEQBHUQXICROGV-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-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
CID 46190446
tert-butyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 116836430
1-(4-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291002
argon;methyl 4-bromothiophene-2-carboxylate
CID 146371918
methyl 3-(4-bromothiophen-2-yl)-N-ethyl-3-oxopropanimidothioate
CID 54497177
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
tert-butyl N-[(2S)-2-[(4-bromothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propyl]carbamate
CID 91045589
2-[[2-(4-bromothiophen-2-yl)-2-oxoethyl]amino]propanoic acid
CID 82489807
4-(4-bromothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 116918430
1-(4-bromothiophen-2-yl)-4-chlorobutan-1-one
CID 15818846
tert-butyl 5-bromothiophene-3-carboxylate
CID 79496398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate (CID 116836436) is tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)c1cc(Br)cs1.
What is the InChIKey of tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate?
The InChIKey is KEQBHUQXICROGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c1-12(2,3)17-11(16)9(15)5-8(14)10-4-7(13)6-18-10/h4,6H,5H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromothiophen-2-yl)-2,4-dioxobutanoate?
tert-butyl 4-(4-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-(4-bromothiophen-2-yl)-2,4-dioxobutanoate is sourced from PubChem (CID 116836436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).