ethyl 4-bromothiophene-2-carboximidate

C7H8BrNOS — CID 60985249

IUPACethyl 4-bromothiophene-2-carboximidate
SMILES[H]/N=C(\OCC)c1cc(Br)cs1
InChIInChI=1S/C7H8BrNOS/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4,9H,2H2,1H3/b9-7-
InChIKeyJBNVRIJGCUAQHN-CLFYSBASSA-N
MW234.12 g/mol
LogP2.87
Rot. Bonds2

About ethyl 4-bromothiophene-2-carboximidate

ethyl 4-bromothiophene-2-carboximidate (PubChem CID 60985249) has the molecular formula C7H8BrNOS and a molecular weight of 234.12 g/mol. Its IUPAC name is ethyl 4-bromothiophene-2-carboximidate.

Molecular Properties

Compound Nameethyl 4-bromothiophene-2-carboximidate
PubChem CID60985249
Molecular FormulaC7H8BrNOS
Molecular Weight234.12 g/mol
Exact Mass232.95
IUPAC Nameethyl 4-bromothiophene-2-carboximidate
SMILES[H]/N=C(\OCC)c1cc(Br)cs1
InChIInChI=1S/C7H8BrNOS/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4,9H,2H2,1H3/b9-7-
InChIKeyJBNVRIJGCUAQHN-CLFYSBASSA-N
XLogP2.87
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.12
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromothiophene-2-carboximidate?
The IUPAC name of ethyl 4-bromothiophene-2-carboximidate (CID 60985249) is ethyl 4-bromothiophene-2-carboximidate.
What is the SMILES notation for ethyl 4-bromothiophene-2-carboximidate?
The canonical SMILES for ethyl 4-bromothiophene-2-carboximidate is [H]/N=C(\OCC)c1cc(Br)cs1.
What is the InChIKey of ethyl 4-bromothiophene-2-carboximidate?
The InChIKey is JBNVRIJGCUAQHN-CLFYSBASSA-N. The full InChI is InChI=1S/C7H8BrNOS/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4,9H,2H2,1H3/b9-7-.
What are the key properties of ethyl 4-bromothiophene-2-carboximidate?
ethyl 4-bromothiophene-2-carboximidate has a molecular weight of 234.12 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromothiophene-2-carboximidate is sourced from PubChem (CID 60985249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).