methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate

C14H12Br3NO2S — CID 63451797

IUPACmethyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)c1ccc(Br)s1
InChIInChI=1S/C14H12Br3NO2S/c1-7(11-3-4-12(17)21-11)18-13-9(14(19)20-2)5-8(15)6-10(13)16/h3-7,18H,1-2H3
InChIKeyAYSYADDMLUPDCH-UHFFFAOYSA-N
MW498.03 g/mol
LogP6.00
Rot. Bonds4

About methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate

methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate (PubChem CID 63451797) has the molecular formula C14H12Br3NO2S and a molecular weight of 498.03 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
PubChem CID63451797
Molecular FormulaC14H12Br3NO2S
Molecular Weight498.03 g/mol
Exact Mass494.81
IUPAC Namemethyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)c1ccc(Br)s1
InChIInChI=1S/C14H12Br3NO2S/c1-7(11-3-4-12(17)21-11)18-13-9(14(19)20-2)5-8(15)6-10(13)16/h3-7,18H,1-2H3
InChIKeyAYSYADDMLUPDCH-UHFFFAOYSA-N
XLogP6.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
CID 104652809
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
CID 63452066
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
CID 61000927
2,6-dibromo-N-[1-(5-bromothiophen-2-yl)ethyl]aniline
CID 107597590
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63427373
methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 115934400
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate (CID 63451797) is methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(C)c1ccc(Br)s1.
What is the InChIKey of methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
The InChIKey is AYSYADDMLUPDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NO2S/c1-7(11-3-4-12(17)21-11)18-13-9(14(19)20-2)5-8(15)6-10(13)16/h3-7,18H,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate?
methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate has a molecular weight of 498.03 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate is sourced from PubChem (CID 63451797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).