[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C10H9BrN2O4S — CID 7712524

IUPAC[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESNC(=O)NC(=O)COC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C10H9BrN2O4S/c11-7-3-1-6(18-7)2-4-9(15)17-5-8(14)13-10(12)16/h1-4H,5H2,(H3,12,13,14,16)/b4-2+
InChIKeyBRJYYZMTVFYDEZ-DUXPYHPUSA-N
MW333.16 g/mol
LogP1.26
Rot. Bonds4

About [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712524) has the molecular formula C10H9BrN2O4S and a molecular weight of 333.16 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712524
Molecular FormulaC10H9BrN2O4S
Molecular Weight333.16 g/mol
Exact Mass331.95
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESNC(=O)NC(=O)COC(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C10H9BrN2O4S/c11-7-3-1-6(18-7)2-4-9(15)17-5-8(14)13-10(12)16/h1-4H,5H2,(H3,12,13,14,16)/b4-2+
InChIKeyBRJYYZMTVFYDEZ-DUXPYHPUSA-N
XLogP1.26
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.26
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

(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712589
[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
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712550
(E)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 43236333
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
(3-methyloxetan-3-yl)methyl (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 75364182
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849728
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712524) is [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is NC(=O)NC(=O)COC(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is BRJYYZMTVFYDEZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H9BrN2O4S/c11-7-3-1-6(18-7)2-4-9(15)17-5-8(14)13-10(12)16/h1-4H,5H2,(H3,12,13,14,16)/b4-2+.
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 333.16 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).