[1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate

C14H10BrCl2NO3S — CID 55368206

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
SMILESCC(OC(=O)c1cc(Cl)sc1Cl)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H10BrCl2NO3S/c1-7(13(19)18-9-4-2-8(15)3-5-9)21-14(20)10-6-11(16)22-12(10)17/h2-7H,1H3,(H,18,19)
InChIKeyGTIZUXZBYKMBKX-UHFFFAOYSA-N
MW423.12 g/mol
LogP5.00
Rot. Bonds4

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate (PubChem CID 55368206) has the molecular formula C14H10BrCl2NO3S and a molecular weight of 423.12 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
PubChem CID55368206
Molecular FormulaC14H10BrCl2NO3S
Molecular Weight423.12 g/mol
Exact Mass420.89
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate
SMILESCC(OC(=O)c1cc(Cl)sc1Cl)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H10BrCl2NO3S/c1-7(13(19)18-9-4-2-8(15)3-5-9)21-14(20)10-6-11(16)22-12(10)17/h2-7H,1H3,(H,18,19)
InChIKeyGTIZUXZBYKMBKX-UHFFFAOYSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.12
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567895
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 55385781
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7765177
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149266
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912211
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912216
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2R)-1-anilino-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365616
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 7149241

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate (CID 55368206) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate is CC(OC(=O)c1cc(Cl)sc1Cl)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate?
The InChIKey is GTIZUXZBYKMBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO3S/c1-7(13(19)18-9-4-2-8(15)3-5-9)21-14(20)10-6-11(16)22-12(10)17/h2-7H,1H3,(H,18,19).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate has a molecular weight of 423.12 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 2,5-dichlorothiophene-3-carboxylate is sourced from PubChem (CID 55368206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).