1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate

C26H32Br2O9S2 — CID 162123779

IUPAC1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate
SMILESCCCC(=O)c1ccc(Br)s1.CCOC(=O)C(=O)C(CC)C(=O)c1ccc(Br)s1.CCOC(=O)C(=O)OCC
InChIInChI=1S/C12H13BrO4S.C8H9BrOS.C6H10O4/c1-3-7(11(15)12(16)17-4-2)10(14)8-5-6-9(13)18-8;1-2-3-6(10)7-4-5-8(9)11-7;1-3-9-5(7)6(8)10-4-2/h5-7H,3-4H2,1-2H3;4-5H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyZHTKUOWOSIBHMO-UHFFFAOYSA-N
MW712.47 g/mol
LogP6.46
Rot. Bonds11

About 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate

1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate (PubChem CID 162123779) has the molecular formula C26H32Br2O9S2 and a molecular weight of 712.47 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate
PubChem CID162123779
Molecular FormulaC26H32Br2O9S2
Molecular Weight712.47 g/mol
Exact Mass709.99
IUPAC Name1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate
SMILESCCCC(=O)c1ccc(Br)s1.CCOC(=O)C(=O)C(CC)C(=O)c1ccc(Br)s1.CCOC(=O)C(=O)OCC
InChIInChI=1S/C12H13BrO4S.C8H9BrOS.C6H10O4/c1-3-7(11(15)12(16)17-4-2)10(14)8-5-6-9(13)18-8;1-2-3-6(10)7-4-5-8(9)11-7;1-3-9-5(7)6(8)10-4-2/h5-7H,3-4H2,1-2H3;4-5H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyZHTKUOWOSIBHMO-UHFFFAOYSA-N
XLogP6.46
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.47
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
CID 59632197
ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
CID 125473072
1-(5-bromothiophen-2-yl)octan-1-one
CID 63492200
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
1-(5-bromothiophen-2-yl)-4-hydroxybutan-1-one
CID 82119052
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
1,3-bis(5-bromothiophen-2-yl)propan-1-one
CID 71671757
ethyl 2-(5-bromothiophen-2-yl)-3-cyclohexylprop-2-enoate
CID 67484370
methyl 3-(5-bromothiophen-2-yl)-2-chloro-3-oxopropanoate
CID 82490118
but-2-ynyl 5-bromothiophene-2-carboxylate
CID 130718812
1-(5-bromothiophen-2-yl)butane-1,3-dione
CID 42614631

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate?
The IUPAC name of 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate (CID 162123779) is 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate?
The canonical SMILES for 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate is CCCC(=O)c1ccc(Br)s1.CCOC(=O)C(=O)C(CC)C(=O)c1ccc(Br)s1.CCOC(=O)C(=O)OCC.
What is the InChIKey of 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate?
The InChIKey is ZHTKUOWOSIBHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S.C8H9BrOS.C6H10O4/c1-3-7(11(15)12(16)17-4-2)10(14)8-5-6-9(13)18-8;1-2-3-6(10)7-4-5-8(9)11-7;1-3-9-5(7)6(8)10-4-2/h5-7H,3-4H2,1-2H3;4-5H,2-3H2,1H3;3-4H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate?
1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate has a molecular weight of 712.47 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)butan-1-one;diethyl oxalate;ethyl 3-(5-bromothiophene-2-carbonyl)-2-oxopentanoate is sourced from PubChem (CID 162123779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).