ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate

C15H15BrFNO2S — CID 107955531

IUPACethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)c(Br)c2)c(CC)c1N
InChIInChI=1S/C15H15BrFNO2S/c1-3-9-12(18)14(15(19)20-4-2)21-13(9)8-5-6-11(17)10(16)7-8/h5-7H,3-4,18H2,1-2H3
InChIKeyJWTOCCQFYPTMEG-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.64
Rot. Bonds4

About ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate

ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate (PubChem CID 107955531) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
PubChem CID107955531
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Nameethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(F)c(Br)c2)c(CC)c1N
InChIInChI=1S/C15H15BrFNO2S/c1-3-9-12(18)14(15(19)20-4-2)21-13(9)8-5-6-11(17)10(16)7-8/h5-7H,3-4,18H2,1-2H3
InChIKeyJWTOCCQFYPTMEG-UHFFFAOYSA-N
XLogP4.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate (CID 107955531) is ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(F)c(Br)c2)c(CC)c1N.
What is the InChIKey of ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate?
The InChIKey is JWTOCCQFYPTMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-3-9-12(18)14(15(19)20-4-2)21-13(9)8-5-6-11(17)10(16)7-8/h5-7H,3-4,18H2,1-2H3.
What are the key properties of ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate?
ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate has a molecular weight of 372.26 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate is sourced from PubChem (CID 107955531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).