ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate

C20H15FN2O3S — CID 68699248

IUPACethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)c3nnc(-c4ccccc4)o3)cc2s1
InChIInChI=1S/C20H15FN2O3S/c1-2-25-20(24)16-10-13-8-9-14(11-15(13)27-16)17(21)19-23-22-18(26-19)12-6-4-3-5-7-12/h3-11,17H,2H2,1H3
InChIKeyHDSWJRNMGBZPNM-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.19
Rot. Bonds5

About ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate

ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate (PubChem CID 68699248) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate
PubChem CID68699248
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Nameethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C(F)c3nnc(-c4ccccc4)o3)cc2s1
InChIInChI=1S/C20H15FN2O3S/c1-2-25-20(24)16-10-13-8-9-14(11-15(13)27-16)17(21)19-23-22-18(26-19)12-6-4-3-5-7-12/h3-11,17H,2H2,1H3
InChIKeyHDSWJRNMGBZPNM-UHFFFAOYSA-N
XLogP5.19
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate (CID 68699248) is ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2ccc(C(F)c3nnc(-c4ccccc4)o3)cc2s1.
What is the InChIKey of ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is HDSWJRNMGBZPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-2-25-20(24)16-10-13-8-9-14(11-15(13)27-16)17(21)19-23-22-18(26-19)12-6-4-3-5-7-12/h3-11,17H,2H2,1H3.
What are the key properties of ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate?
ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 68699248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).