5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile

C19H15N3O3S — CID 44590378

IUPAC5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N
InChIInChI=1S/C19H15N3O3S/c1-23-16-4-2-12(8-15(16)10-20)11-26-19-22-21-18(25-19)14-3-5-17-13(9-14)6-7-24-17/h2-5,8-9H,6-7,11H2,1H3
InChIKeyUGORXYALTBFHDY-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.84
Rot. Bonds5

About 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile

5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 44590378) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID44590378
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N
InChIInChI=1S/C19H15N3O3S/c1-23-16-4-2-12(8-15(16)10-20)11-26-19-22-21-18(25-19)14-3-5-17-13(9-14)6-7-24-17/h2-5,8-9H,6-7,11H2,1H3
InChIKeyUGORXYALTBFHDY-UHFFFAOYSA-N
XLogP3.84
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile (CID 44590378) is 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile is COc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1C#N.
What is the InChIKey of 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is UGORXYALTBFHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-23-16-4-2-12(8-15(16)10-20)11-26-19-22-21-18(25-19)14-3-5-17-13(9-14)6-7-24-17/h2-5,8-9H,6-7,11H2,1H3.
What are the key properties of 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile?
5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 365.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 44590378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).