methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate

C9H11BrN4O2S — CID 115380698

IUPACmethyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1sccc1Br
InChIInChI=1S/C9H11BrN4O2S/c1-16-9(15)7(12-3-4-13-14-11)8-6(10)2-5-17-8/h2,5,7,12H,3-4H2,1H3
InChIKeyMYGSQLVPIHFABO-UHFFFAOYSA-N
MW319.18 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate

methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate (PubChem CID 115380698) has the molecular formula C9H11BrN4O2S and a molecular weight of 319.18 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate
PubChem CID115380698
Molecular FormulaC9H11BrN4O2S
Molecular Weight319.18 g/mol
Exact Mass317.98
IUPAC Namemethyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1sccc1Br
InChIInChI=1S/C9H11BrN4O2S/c1-16-9(15)7(12-3-4-13-14-11)8-6(10)2-5-17-8/h2,5,7,12H,3-4H2,1H3
InChIKeyMYGSQLVPIHFABO-UHFFFAOYSA-N
XLogP2.62
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
CID 106528993
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
methyl 2-anilino-2-(3-bromothiophen-2-yl)acetate
CID 113298141
2-(2-azidoethylamino)-2-(3-bromo-4-methoxyphenyl)acetic acid
CID 66188630
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 66190428
methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 66190809
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
CID 66190499
methyl 2-(2-azidoethylamino)-2-(3-propylimidazol-4-yl)acetate
CID 66191205
2-(3-bromothiophen-2-yl)-2-(2-methylpropylamino)acetic acid
CID 115380650
2-(2-azidoethylamino)-2-(4-bromo-3-fluorophenyl)acetic acid
CID 81436762

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate?
The IUPAC name of methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate (CID 115380698) is methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate is COC(=O)C(NCCN=[N+]=[N-])c1sccc1Br.
What is the InChIKey of methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate?
The InChIKey is MYGSQLVPIHFABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2S/c1-16-9(15)7(12-3-4-13-14-11)8-6(10)2-5-17-8/h2,5,7,12H,3-4H2,1H3.
What are the key properties of methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate?
methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate has a molecular weight of 319.18 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate is sourced from PubChem (CID 115380698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).