ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate

C14H15BrN2O2S — CID 115546280

IUPACethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cc(Br)cs2)c1N
InChIInChI=1S/C14H15BrN2O2S/c1-2-19-14(18)11-4-3-5-12(13(11)16)17-7-10-6-9(15)8-20-10/h3-6,8,17H,2,7,16H2,1H3
InChIKeyFNRRTMCZLBDFSS-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.88
Rot. Bonds5

About ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate

ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate (PubChem CID 115546280) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
PubChem CID115546280
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Nameethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cc(Br)cs2)c1N
InChIInChI=1S/C14H15BrN2O2S/c1-2-19-14(18)11-4-3-5-12(13(11)16)17-7-10-6-9(15)8-20-10/h3-6,8,17H,2,7,16H2,1H3
InChIKeyFNRRTMCZLBDFSS-UHFFFAOYSA-N
XLogP3.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.88
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

ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
1-N-[(4-bromothiophen-2-yl)methyl]-3-chlorobenzene-1,2-diamine
CID 104834597
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
CID 28972860
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate (CID 115546280) is ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2cc(Br)cs2)c1N.
What is the InChIKey of ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate?
The InChIKey is FNRRTMCZLBDFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-2-19-14(18)11-4-3-5-12(13(11)16)17-7-10-6-9(15)8-20-10/h3-6,8,17H,2,7,16H2,1H3.
What are the key properties of ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate?
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate has a molecular weight of 355.26 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate is sourced from PubChem (CID 115546280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).