ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate

C20H20FNO2S — CID 9031949

IUPACethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN[C@H](C)c1ccccc1
InChIInChI=1S/C20H20FNO2S/c1-3-24-20(23)19-15(18-16(21)10-7-11-17(18)25-19)12-22-13(2)14-8-5-4-6-9-14/h4-11,13,22H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyRGJKELJCHUYREJ-CYBMUJFWSA-N
MW357.45 g/mol
LogP5.07
Rot. Bonds6

About ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate

ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 9031949) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate
PubChem CID9031949
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Nameethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CN[C@H](C)c1ccccc1
InChIInChI=1S/C20H20FNO2S/c1-3-24-20(23)19-15(18-16(21)10-7-11-17(18)25-19)12-22-13(2)14-8-5-4-6-9-14/h4-11,13,22H,3,12H2,1-2H3/t13-/m1/s1
InChIKeyRGJKELJCHUYREJ-CYBMUJFWSA-N
XLogP5.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate (CID 9031949) is ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CN[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is RGJKELJCHUYREJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FNO2S/c1-3-24-20(23)19-15(18-16(21)10-7-11-17(18)25-19)12-22-13(2)14-8-5-4-6-9-14/h4-11,13,22H,3,12H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate?
ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 9031949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).