ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate

C14H9BrFNO2S — CID 171735121

IUPACethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)OCC)sc2Br)cc1F
InChIInChI=1S/C14H9BrFNO2S/c1-3-19-14(18)12-7-9(13(15)20-12)8-4-5-11(17-2)10(16)6-8/h4-7H,3H2,1H3
InChIKeyOWWSOCFITYLGIS-UHFFFAOYSA-N
MW354.20 g/mol
LogP5.04
Rot. Bonds3

About ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate

ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate (PubChem CID 171735121) has the molecular formula C14H9BrFNO2S and a molecular weight of 354.20 g/mol. Its IUPAC name is ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate
PubChem CID171735121
Molecular FormulaC14H9BrFNO2S
Molecular Weight354.20 g/mol
Exact Mass352.95
IUPAC Nameethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cc(C(=O)OCC)sc2Br)cc1F
InChIInChI=1S/C14H9BrFNO2S/c1-3-19-14(18)12-7-9(13(15)20-12)8-4-5-11(17-2)10(16)6-8/h4-7H,3H2,1H3
InChIKeyOWWSOCFITYLGIS-UHFFFAOYSA-N
XLogP5.04
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.20
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate (CID 171735121) is ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate is [C-]#[N+]c1ccc(-c2cc(C(=O)OCC)sc2Br)cc1F.
What is the InChIKey of ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
The InChIKey is OWWSOCFITYLGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2S/c1-3-19-14(18)12-7-9(13(15)20-12)8-4-5-11(17-2)10(16)6-8/h4-7H,3H2,1H3.
What are the key properties of ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate?
ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate has a molecular weight of 354.20 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-(3-fluoro-4-isocyanophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 171735121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).