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

C19H12F2N2O3S — CID 8602092

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(F)cccc2s1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C19H12F2N2O3S/c1-10(17-22-23-18(26-17)11-5-7-12(20)8-6-11)25-19(24)16-9-13-14(21)3-2-4-15(13)27-16/h2-10H,1H3/t10-/m0/s1
InChIKeyWLQCMAVUXWIDFH-JTQLQIEISA-N
MW386.38 g/mol
LogP5.15
Rot. Bonds4

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

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8602092) has the molecular formula C19H12F2N2O3S and a molecular weight of 386.38 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8602092
Molecular FormulaC19H12F2N2O3S
Molecular Weight386.38 g/mol
Exact Mass386.05
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(F)cccc2s1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C19H12F2N2O3S/c1-10(17-22-23-18(26-17)11-5-7-12(20)8-6-11)25-19(24)16-9-13-14(21)3-2-4-15(13)27-16/h2-10H,1H3/t10-/m0/s1
InChIKeyWLQCMAVUXWIDFH-JTQLQIEISA-N
XLogP5.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.15
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-1-benzothiophene-2-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate (CID 8602092) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2c(F)cccc2s1)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is WLQCMAVUXWIDFH-JTQLQIEISA-N. The full InChI is InChI=1S/C19H12F2N2O3S/c1-10(17-22-23-18(26-17)11-5-7-12(20)8-6-11)25-19(24)16-9-13-14(21)3-2-4-15(13)27-16/h2-10H,1H3/t10-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 386.38 g/mol, XLogP of 5.15, 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-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8602092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).