ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate

C15H17BrN2O2S — CID 106039784

IUPACethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C15H17BrN2O2S/c1-2-20-15(19)12-9-10(17)3-5-13(12)18-8-7-11-4-6-14(16)21-11/h3-6,9,18H,2,7-8,17H2,1H3
InChIKeyOYZDRWYHDBOKOW-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.92
Rot. Bonds6

About ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate

ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate (PubChem CID 106039784) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
PubChem CID106039784
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Nameethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCc1ccc(Br)s1
InChIInChI=1S/C15H17BrN2O2S/c1-2-20-15(19)12-9-10(17)3-5-13(12)18-8-7-11-4-6-14(16)21-11/h3-6,9,18H,2,7-8,17H2,1H3
InChIKeyOYZDRWYHDBOKOW-UHFFFAOYSA-N
XLogP3.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 106039749
ethyl 5-amino-2-(butylamino)benzoate
CID 61306499
ethyl 5-amino-2-(ethylamino)benzoate
CID 61313445
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate
CID 103915133
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
CID 106432642
ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
CID 62642562
ethyl 5-amino-2-(2,2-difluoroethylamino)benzoate
CID 115408428
3-amino-4-[2-(5-bromothiophen-2-yl)ethylamino]benzoic acid
CID 114139657
propyl 5-amino-2-(propylamino)benzoate
CID 100638070

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate?
The IUPAC name of ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate (CID 106039784) is ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate is CCOC(=O)c1cc(N)ccc1NCCc1ccc(Br)s1.
What is the InChIKey of ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate?
The InChIKey is OYZDRWYHDBOKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-2-20-15(19)12-9-10(17)3-5-13(12)18-8-7-11-4-6-14(16)21-11/h3-6,9,18H,2,7-8,17H2,1H3.
What are the key properties of ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate?
ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate has a molecular weight of 369.28 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate is sourced from PubChem (CID 106039784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).