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

C13H8Br3NO3S — CID 35987566

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccccc1Br
InChIInChI=1S/C13H8Br3NO3S/c14-7-3-1-2-4-9(7)17-11(18)6-20-13(19)10-5-8(15)12(16)21-10/h1-5H,6H2,(H,17,18)
InChIKeyRCMJIAJITLFJQF-UHFFFAOYSA-N
MW497.99 g/mol
LogP4.83
Rot. Bonds4

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

[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 35987566) has the molecular formula C13H8Br3NO3S and a molecular weight of 497.99 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID35987566
Molecular FormulaC13H8Br3NO3S
Molecular Weight497.99 g/mol
Exact Mass494.78
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccccc1Br
InChIInChI=1S/C13H8Br3NO3S/c14-7-3-1-2-4-9(7)17-11(18)6-20-13(19)10-5-8(15)12(16)21-10/h1-5H,6H2,(H,17,18)
InChIKeyRCMJIAJITLFJQF-UHFFFAOYSA-N
XLogP4.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35966583
[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987517
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 42235677
[2-(2-bromoanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402649
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4,5-dibromothiophene-2-carboxylate
CID 2552971
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
2-(2-amino-2-methylpropoxy)-N-(2-bromophenyl)acetamide
CID 64537800
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052
[2-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 35987566) is [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is O=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is RCMJIAJITLFJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3NO3S/c14-7-3-1-2-4-9(7)17-11(18)6-20-13(19)10-5-8(15)12(16)21-10/h1-5H,6H2,(H,17,18).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 497.99 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 35987566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).