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

C9H9Br2NO3S — CID 8017624

IUPAC[2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H9Br2NO3S/c1-12(2)7(13)4-15-9(14)6-3-5(10)8(11)16-6/h3H,4H2,1-2H3
InChIKeyOLJJOKUHUJHFBV-UHFFFAOYSA-N
MW371.05 g/mol
LogP2.52
Rot. Bonds3

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

[2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 8017624) has the molecular formula C9H9Br2NO3S and a molecular weight of 371.05 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID8017624
Molecular FormulaC9H9Br2NO3S
Molecular Weight371.05 g/mol
Exact Mass368.87
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCN(C)C(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H9Br2NO3S/c1-12(2)7(13)4-15-9(14)6-3-5(10)8(11)16-6/h3H,4H2,1-2H3
InChIKeyOLJJOKUHUJHFBV-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.05
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987566
[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987517
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 42235677
[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35966583
N-(3-aminopropyl)-4,5-dibromo-N-methylthiophene-2-carboxamide
CID 81483467
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4,5-dibromothiophene-2-carboxylate
CID 2490826
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4,5-dibromothiophene-2-carboxylate
CID 5181198
4,5-dibromo-N-methyl-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 80537078
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 8017624) is [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is CN(C)C(=O)COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is OLJJOKUHUJHFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO3S/c1-12(2)7(13)4-15-9(14)6-3-5(10)8(11)16-6/h3H,4H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 371.05 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 8017624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).