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

C15H11Br2NO4S — CID 35966583

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H11Br2NO4S/c1-8(19)9-4-2-3-5-11(9)18-13(20)7-22-15(21)12-6-10(16)14(17)23-12/h2-6H,7H2,1H3,(H,18,20)
InChIKeyJHFJMZYRDDMOEK-UHFFFAOYSA-N
MW461.13 g/mol
LogP4.27
Rot. Bonds5

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

[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 35966583) has the molecular formula C15H11Br2NO4S and a molecular weight of 461.13 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID35966583
Molecular FormulaC15H11Br2NO4S
Molecular Weight461.13 g/mol
Exact Mass458.88
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H11Br2NO4S/c1-8(19)9-4-2-3-5-11(9)18-13(20)7-22-15(21)12-6-10(16)14(17)23-12/h2-6H,7H2,1H3,(H,18,20)
InChIKeyJHFJMZYRDDMOEK-UHFFFAOYSA-N
XLogP4.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.13
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(2-acetylanilino)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123172
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
ethyl 2-[(4,5-dibromothiophene-2-carbonyl)amino]benzoate
CID 19205138
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 42235677
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(2-acetylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2408217

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 35966583) is [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is JHFJMZYRDDMOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO4S/c1-8(19)9-4-2-3-5-11(9)18-13(20)7-22-15(21)12-6-10(16)14(17)23-12/h2-6H,7H2,1H3,(H,18,20).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 461.13 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 35966583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).