ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate

C11H13BrO3S — CID 125473072

IUPACethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
SMILESCCOC(=O)[C@@H](C)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H13BrO3S/c1-3-15-11(14)7(2)6-8(13)9-4-5-10(12)16-9/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
InChIKeyJNBPRKGMOPHDOX-ZETCQYMHSA-N
MW305.19 g/mol
LogP3.28
Rot. Bonds5

About ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate

ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate (PubChem CID 125473072) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
PubChem CID125473072
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Nameethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate
SMILESCCOC(=O)[C@@H](C)CC(=O)c1ccc(Br)s1
InChIInChI=1S/C11H13BrO3S/c1-3-15-11(14)7(2)6-8(13)9-4-5-10(12)16-9/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1
InChIKeyJNBPRKGMOPHDOX-ZETCQYMHSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-(5-bromothiophen-2-yl)-3-fluoro-2,4-dioxobutanoate
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1-(5-bromothiophen-2-yl)butane-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate?
The IUPAC name of ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate (CID 125473072) is ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate?
The canonical SMILES for ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate is CCOC(=O)[C@@H](C)CC(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate?
The InChIKey is JNBPRKGMOPHDOX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrO3S/c1-3-15-11(14)7(2)6-8(13)9-4-5-10(12)16-9/h4-5,7H,3,6H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate?
ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate has a molecular weight of 305.19 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(5-bromothiophen-2-yl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 125473072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).