[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

C20H14F2N2O3S — CID 8648552

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)sc2cccc(F)c12
InChIInChI=1S/C20H14F2N2O3S/c1-10-16-14(22)4-3-5-15(16)28-17(10)20(25)26-11(2)18-23-24-19(27-18)12-6-8-13(21)9-7-12/h3-9,11H,1-2H3/t11-/m0/s1
InChIKeyNXZZVZUAAIYVAI-NSHDSACASA-N
MW400.41 g/mol
LogP5.46
Rot. Bonds4

About [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 8648552) has the molecular formula C20H14F2N2O3S and a molecular weight of 400.41 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID8648552
Molecular FormulaC20H14F2N2O3S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)sc2cccc(F)c12
InChIInChI=1S/C20H14F2N2O3S/c1-10-16-14(22)4-3-5-15(16)28-17(10)20(25)26-11(2)18-23-24-19(27-18)12-6-8-13(21)9-7-12/h3-9,11H,1-2H3/t11-/m0/s1
InChIKeyNXZZVZUAAIYVAI-NSHDSACASA-N
XLogP5.46
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 8648552) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)sc2cccc(F)c12.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is NXZZVZUAAIYVAI-NSHDSACASA-N. The full InChI is InChI=1S/C20H14F2N2O3S/c1-10-16-14(22)4-3-5-15(16)28-17(10)20(25)26-11(2)18-23-24-19(27-18)12-6-8-13(21)9-7-12/h3-9,11H,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8648552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).