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

C18H11FN2O3S — CID 59556410

IUPAC6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)c3nnc(-c4ccccc4)o3)cc2s1
InChIInChI=1S/C18H11FN2O3S/c19-15(17-21-20-16(24-17)10-4-2-1-3-5-10)12-7-6-11-8-14(18(22)23)25-13(11)9-12/h1-9,15H,(H,22,23)
InChIKeyVDWOIYXHQZYEDO-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.71
Rot. Bonds4

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

6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 59556410) has the molecular formula C18H11FN2O3S and a molecular weight of 354.36 g/mol. Its IUPAC name is 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID59556410
Molecular FormulaC18H11FN2O3S
Molecular Weight354.36 g/mol
Exact Mass354.05
IUPAC Name6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(C(F)c3nnc(-c4ccccc4)o3)cc2s1
InChIInChI=1S/C18H11FN2O3S/c19-15(17-21-20-16(24-17)10-4-2-1-3-5-10)12-7-6-11-8-14(18(22)23)25-13(11)9-12/h1-9,15H,(H,22,23)
InChIKeyVDWOIYXHQZYEDO-UHFFFAOYSA-N
XLogP4.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 59556410) is 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(C(F)c3nnc(-c4ccccc4)o3)cc2s1.
What is the InChIKey of 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is VDWOIYXHQZYEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O3S/c19-15(17-21-20-16(24-17)10-4-2-1-3-5-10)12-7-6-11-8-14(18(22)23)25-13(11)9-12/h1-9,15H,(H,22,23).
What are the key properties of 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid?
6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[fluoro-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 59556410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).