[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C11H12Br2N2O5S — CID 4025828

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H12Br2N2O5S/c1-19-3-2-14-11(18)15-8(16)5-20-10(17)7-4-6(12)9(13)21-7/h4H,2-3,5H2,1H3,(H2,14,15,16,18)
InChIKeyNERQHDWQGYUMQY-UHFFFAOYSA-N
MW444.10 g/mol
LogP1.90
Rot. Bonds6

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 4025828) has the molecular formula C11H12Br2N2O5S and a molecular weight of 444.10 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID4025828
Molecular FormulaC11H12Br2N2O5S
Molecular Weight444.10 g/mol
Exact Mass441.88
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H12Br2N2O5S/c1-19-3-2-14-11(18)15-8(16)5-20-10(17)7-4-6(12)9(13)21-7/h4H,2-3,5H2,1H3,(H2,14,15,16,18)
InChIKeyNERQHDWQGYUMQY-UHFFFAOYSA-N
XLogP1.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.10
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404009
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 4311334
[2-(3-Methylbutylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2123960
ethyl 6-[(4,5-dibromothiophene-2-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24980111
[2-Oxo-2-(pentan-2-ylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
CID 3947443
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404755
[2-(Cyclopropylcarbamoylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837773
[1-Oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4,5-dibromothiophene-2-carboxylate
CID 24383887
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methylthiophene-2-carboxylate
CID 26734255
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-bromothiophene-2-carboxylate
CID 27346154
[2-Oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
CID 27383996
[2-(Ethylcarbamoylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2628073

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 4025828) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is COCCNC(=O)NC(=O)COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is NERQHDWQGYUMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O5S/c1-19-3-2-14-11(18)15-8(16)5-20-10(17)7-4-6(12)9(13)21-7/h4H,2-3,5H2,1H3,(H2,14,15,16,18).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 444.10 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 4025828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).