[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C12H13BrN2O4S — CID 7712539

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O4S/c1-7(11(17)15-12(18)14-2)19-10(16)6-4-8-3-5-9(13)20-8/h3-7H,1-2H3,(H2,14,15,17,18)/b6-4+/t7-/m0/s1
InChIKeyBXZAOJOXSNQAKT-KNIZRNDPSA-N
MW361.22 g/mol
LogP1.91
Rot. Bonds4

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712539) has the molecular formula C12H13BrN2O4S and a molecular weight of 361.22 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712539
Molecular FormulaC12H13BrN2O4S
Molecular Weight361.22 g/mol
Exact Mass359.98
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O4S/c1-7(11(17)15-12(18)14-2)19-10(16)6-4-8-3-5-9(13)20-8/h3-7H,1-2H3,(H2,14,15,17,18)/b6-4+/t7-/m0/s1
InChIKeyBXZAOJOXSNQAKT-KNIZRNDPSA-N
XLogP1.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712538
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712550
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736361
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 55424053
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384877
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604428
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753364
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734902
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7847924
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957614
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712539) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is CNC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is BXZAOJOXSNQAKT-KNIZRNDPSA-N. The full InChI is InChI=1S/C12H13BrN2O4S/c1-7(11(17)15-12(18)14-2)19-10(16)6-4-8-3-5-9(13)20-8/h3-7H,1-2H3,(H2,14,15,17,18)/b6-4+/t7-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 361.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).