ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate

C12H10BrN3O2S — CID 170076155

IUPACethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN=[N+]=[N-])sc2cc(Br)ccc12
InChIInChI=1S/C12H10BrN3O2S/c1-2-18-12(17)11-8-4-3-7(13)5-9(8)19-10(11)6-15-16-14/h3-5H,2,6H2,1H3
InChIKeyNVHRZBYIYLCDMT-UHFFFAOYSA-N
MW340.20 g/mol
LogP4.65
Rot. Bonds4

About ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate

ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate (PubChem CID 170076155) has the molecular formula C12H10BrN3O2S and a molecular weight of 340.20 g/mol. Its IUPAC name is ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate
PubChem CID170076155
Molecular FormulaC12H10BrN3O2S
Molecular Weight340.20 g/mol
Exact Mass338.97
IUPAC Nameethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN=[N+]=[N-])sc2cc(Br)ccc12
InChIInChI=1S/C12H10BrN3O2S/c1-2-18-12(17)11-8-4-3-7(13)5-9(8)19-10(11)6-15-16-14/h3-5H,2,6H2,1H3
InChIKeyNVHRZBYIYLCDMT-UHFFFAOYSA-N
XLogP4.65
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
CID 170076156
ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate
CID 170077102
ethyl 1-acetyl-6-bromoindazole-3-carboxylate
CID 154733298
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
6-bromo-3-ethoxy-1-benzothiophen-2-amine
CID 131075965
6-bromo-3-ethoxy-1-benzothiophene-2-thiol
CID 131098357
ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
CID 22120824
ethyl 6-(azidomethyl)pyridine-3-carboxylate
CID 118667100
ethyl 7-aminodibenzothiophene-3-carboxylate
CID 13065121
ethyl 2-(5-bromo-2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422260
ethyl 2-acetamido-6-[(E)-[(E)-(2-acetamido-3-ethoxycarbonyl-1-benzothiophen-6-yl)methylidenehydrazinylidene]methyl]-1-benzothiophene-3-carboxylate
CID 15711161
ethyl 5-bromo-2-methyl-1-(propan-2-ylideneamino)indole-3-carboxylate
CID 148971097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate (CID 170076155) is ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CN=[N+]=[N-])sc2cc(Br)ccc12.
What is the InChIKey of ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
The InChIKey is NVHRZBYIYLCDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2S/c1-2-18-12(17)11-8-4-3-7(13)5-9(8)19-10(11)6-15-16-14/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate?
ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate has a molecular weight of 340.20 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azidomethyl)-6-bromo-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).