ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate

C18H13BrClN3O3S — CID 170077102

IUPACethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN=[N+]=[N-])sc2cc(Br)c(Oc3ccc(Cl)cc3)cc12
InChIInChI=1S/C18H13BrClN3O3S/c1-2-25-18(24)17-12-7-14(26-11-5-3-10(20)4-6-11)13(19)8-15(12)27-16(17)9-22-23-21/h3-8H,2,9H2,1H3
InChIKeyMAYHCOAYHXPAEW-UHFFFAOYSA-N
MW466.74 g/mol
LogP7.10
Rot. Bonds6

About ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate

ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate (PubChem CID 170077102) has the molecular formula C18H13BrClN3O3S and a molecular weight of 466.74 g/mol. Its IUPAC name is ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate
PubChem CID170077102
Molecular FormulaC18H13BrClN3O3S
Molecular Weight466.74 g/mol
Exact Mass464.95
IUPAC Nameethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN=[N+]=[N-])sc2cc(Br)c(Oc3ccc(Cl)cc3)cc12
InChIInChI=1S/C18H13BrClN3O3S/c1-2-25-18(24)17-12-7-14(26-11-5-3-10(20)4-6-11)13(19)8-15(12)27-16(17)9-22-23-21/h3-8H,2,9H2,1H3
InChIKeyMAYHCOAYHXPAEW-UHFFFAOYSA-N
XLogP7.10
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate (CID 170077102) is ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CN=[N+]=[N-])sc2cc(Br)c(Oc3ccc(Cl)cc3)cc12.
What is the InChIKey of ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate?
The InChIKey is MAYHCOAYHXPAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O3S/c1-2-25-18(24)17-12-7-14(26-11-5-3-10(20)4-6-11)13(19)8-15(12)27-16(17)9-22-23-21/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate?
ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate has a molecular weight of 466.74 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azidomethyl)-6-bromo-5-(4-chlorophenoxy)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170077102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).