ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate

C13H20N4O2S — CID 66190132

IUPACethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate
SMILESCCOC(=O)C(NCCCN=[N+]=[N-])c1cc(C)sc1C
InChIInChI=1S/C13H20N4O2S/c1-4-19-13(18)12(15-6-5-7-16-17-14)11-8-9(2)20-10(11)3/h8,12,15H,4-7H2,1-3H3
InChIKeyBIYQKSUTFOUETP-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.26
Rot. Bonds8

About ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate

ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate (PubChem CID 66190132) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate
PubChem CID66190132
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate
SMILESCCOC(=O)C(NCCCN=[N+]=[N-])c1cc(C)sc1C
InChIInChI=1S/C13H20N4O2S/c1-4-19-13(18)12(15-6-5-7-16-17-14)11-8-9(2)20-10(11)3/h8,12,15H,4-7H2,1-3H3
InChIKeyBIYQKSUTFOUETP-UHFFFAOYSA-N
XLogP3.26
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate?
The IUPAC name of ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate (CID 66190132) is ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate is CCOC(=O)C(NCCCN=[N+]=[N-])c1cc(C)sc1C.
What is the InChIKey of ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate?
The InChIKey is BIYQKSUTFOUETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-19-13(18)12(15-6-5-7-16-17-14)11-8-9(2)20-10(11)3/h8,12,15H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate?
ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate has a molecular weight of 296.40 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-azidopropylamino)-2-(2,5-dimethylthiophen-3-yl)acetate is sourced from PubChem (CID 66190132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).