2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid

C13H18BrNO4S — CID 66867822

IUPAC2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid
SMILESCCOC(=O)CN(CC(CC)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-9(10-5-6-11(14)20-10)7-15(13(17)18)8-12(16)19-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyDUVMKDNNXIUNGN-UHFFFAOYSA-N
MW364.26 g/mol
LogP3.55
Rot. Bonds7

About 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid

2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid (PubChem CID 66867822) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid
PubChem CID66867822
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid
SMILESCCOC(=O)CN(CC(CC)c1ccc(Br)s1)C(=O)O
InChIInChI=1S/C13H18BrNO4S/c1-3-9(10-5-6-11(14)20-10)7-15(13(17)18)8-12(16)19-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyDUVMKDNNXIUNGN-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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)butyl-(2-ethoxy-2-oxoethyl)carbamic acid?
The IUPAC name of 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid (CID 66867822) is 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid?
The canonical SMILES for 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid is CCOC(=O)CN(CC(CC)c1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid?
The InChIKey is DUVMKDNNXIUNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-3-9(10-5-6-11(14)20-10)7-15(13(17)18)8-12(16)19-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid?
2-(5-bromothiophen-2-yl)butyl-(2-ethoxy-2-oxoethyl)carbamic acid has a molecular weight of 364.26 g/mol, XLogP of 3.55, 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)butyl-(2-ethoxy-2-oxoethyl)carbamic acid is sourced from PubChem (CID 66867822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).