1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C19H17N3O3S — CID 645811

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2O)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O3S/c23-16-8-4-3-7-15(16)18-20-21-19(25-18)26-12-17(24)22-10-9-13-5-1-2-6-14(13)11-22/h1-8,23H,9-12H2
InChIKeyIJRLCQHLSXBMIJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.12
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 645811) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID645811
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2O)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O3S/c23-16-8-4-3-7-15(16)18-20-21-19(25-18)26-12-17(24)22-10-9-13-5-1-2-6-14(13)11-22/h1-8,23H,9-12H2
InChIKeyIJRLCQHLSXBMIJ-UHFFFAOYSA-N
XLogP3.12
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 645811) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2O)o1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is IJRLCQHLSXBMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-16-8-4-3-7-15(16)18-20-21-19(25-18)26-12-17(24)22-10-9-13-5-1-2-6-14(13)11-22/h1-8,23H,9-12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 367.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 645811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).