2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid

C13H18BrNO4S — CID 66867821

IUPAC2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid
SMILESCCOC(=O)C(CC)N(CCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-10(12(16)19-4-2)15(13(17)18)8-7-9-5-6-11(14)20-9/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyDYDJNEHNNXIWDW-UHFFFAOYSA-N
MW364.26 g/mol
LogP3.37
Rot. Bonds7

About 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid

2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid (PubChem CID 66867821) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid
PubChem CID66867821
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid
SMILESCCOC(=O)C(CC)N(CCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-10(12(16)19-4-2)15(13(17)18)8-7-9-5-6-11(14)20-9/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyDYDJNEHNNXIWDW-UHFFFAOYSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid?
The IUPAC name of 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid (CID 66867821) is 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid?
The canonical SMILES for 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid is CCOC(=O)C(CC)N(CCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid?
The InChIKey is DYDJNEHNNXIWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-10(12(16)19-4-2)15(13(17)18)8-7-9-5-6-11(14)20-9/h5-6,10H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid?
2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid has a molecular weight of 364.26 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)ethyl-(1-ethoxy-1-oxobutan-2-yl)carbamic acid is sourced from PubChem (CID 66867821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).