(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C9H8BrNO3S — CID 7712568

IUPAC(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C9H8BrNO3S/c10-7-3-1-6(15-7)2-4-9(13)14-5-8(11)12/h1-4H,5H2,(H2,11,12)/b4-2+
InChIKeyOAYAHPDOMCXMGD-DUXPYHPUSA-N
MW290.14 g/mol
LogP1.55
Rot. Bonds4

About (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712568) has the molecular formula C9H8BrNO3S and a molecular weight of 290.14 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712568
Molecular FormulaC9H8BrNO3S
Molecular Weight290.14 g/mol
Exact Mass288.94
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C9H8BrNO3S/c10-7-3-1-6(15-7)2-4-9(13)14-5-8(11)12/h1-4H,5H2,(H2,11,12)/b4-2+
InChIKeyOAYAHPDOMCXMGD-DUXPYHPUSA-N
XLogP1.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712524
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712589
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712603
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 9059056
(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 75364182
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712503
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712550
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712560
(E)-3-(5-bromothiophen-2-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115870200
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712568) is (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is NC(=O)COC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is OAYAHPDOMCXMGD-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H8BrNO3S/c10-7-3-1-6(15-7)2-4-9(13)14-5-8(11)12/h1-4H,5H2,(H2,11,12)/b4-2+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 290.14 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).