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

C18H13FN2O3S2 — CID 51886004

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

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 51886004) has the molecular formula C18H13FN2O3S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
• PubChem CID: 51886004
• Molecular Formula: C18H13FN2O3S2
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.04
• IUPAC Name: [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
• SMILES: Cc1c(C(=O)O[C@H](C)c2nnc(-c3cccs3)o2)sc2cccc(F)c12
• InChI: InChI=1S/C18H13FN2O3S2/c1-9-14-11(19)5-3-6-12(14)26-15(9)18(22)23-10(2)16-20-21-17(24-16)13-7-4-8-25-13/h3-8,10H,1-2H3/t10-/m1/s1
• InChIKey: CUPJHVALAVZNBC-SNVBAGLBSA-N
• XLogP: 5.38
• TPSA: 65.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

The IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate (CID 51886004) is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

The canonical SMILES for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is Cc1c(C(=O)O[C@H](C)c2nnc(-c3cccs3)o2)sc2cccc(F)c12.

What is the InChIKey of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

The InChIKey is CUPJHVALAVZNBC-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H13FN2O3S2/c1-9-14-11(19)5-3-6-12(14)26-15(9)18(22)23-10(2)16-20-21-17(24-16)13-7-4-8-25-13/h3-8,10H,1-2H3/t10-/m1/s1.

What are the key properties of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate?

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 388.45 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 51886004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).