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

C20H15FN2O3S — CID 166206239

IUPAC[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1ccc(-c2nnc(COC(=O)c3sc4cccc(F)c4c3C)o2)cc1
InChIInChI=1S/C20H15FN2O3S/c1-11-6-8-13(9-7-11)19-23-22-16(26-19)10-25-20(24)18-12(2)17-14(21)4-3-5-15(17)27-18/h3-9H,10H2,1-2H3
InChIKeyVWLZMBXBWRPYFP-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.06
Rot. Bonds4

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

[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 166206239) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID166206239
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
SMILESCc1ccc(-c2nnc(COC(=O)c3sc4cccc(F)c4c3C)o2)cc1
InChIInChI=1S/C20H15FN2O3S/c1-11-6-8-13(9-7-11)19-23-22-16(26-19)10-25-20(24)18-12(2)17-14(21)4-3-5-15(17)27-18/h3-9H,10H2,1-2H3
InChIKeyVWLZMBXBWRPYFP-UHFFFAOYSA-N
XLogP5.06
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 166206239) is [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1ccc(-c2nnc(COC(=O)c3sc4cccc(F)c4c3C)o2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is VWLZMBXBWRPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-11-6-8-13(9-7-11)19-23-22-16(26-19)10-25-20(24)18-12(2)17-14(21)4-3-5-15(17)27-18/h3-9H,10H2,1-2H3.
What are the key properties of [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?
[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166206239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).