2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole

C18H15FN2O3S — CID 44590954

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1F
InChIInChI=1S/C18H15FN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyHINIWUOUWPPQNS-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.11
Rot. Bonds5

About 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 44590954) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID44590954
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1F
InChIInChI=1S/C18H15FN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3
InChIKeyHINIWUOUWPPQNS-UHFFFAOYSA-N
XLogP4.11
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 44590954) is 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1F.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is HINIWUOUWPPQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 358.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 44590954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).