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

C19H17N3O2S — CID 2905400

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O2S/c23-17(22-11-10-14-6-4-5-9-16(14)12-22)13-25-19-21-20-18(24-19)15-7-2-1-3-8-15/h1-9H,10-13H2
InChIKeyYWOBTEHNVMIYGH-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.41
Rot. Bonds4

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (PubChem CID 2905400) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
PubChem CID2905400
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O2S/c23-17(22-11-10-14-6-4-5-9-16(14)12-22)13-25-19-21-20-18(24-19)15-7-2-1-3-8-15/h1-9H,10-13H2
InChIKeyYWOBTEHNVMIYGH-UHFFFAOYSA-N
XLogP3.41
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone (CID 2905400) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is YWOBTEHNVMIYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c23-17(22-11-10-14-6-4-5-9-16(14)12-22)13-25-19-21-20-18(24-19)15-7-2-1-3-8-15/h1-9H,10-13H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 351.43 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2905400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).