3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one

C22H17NOS — CID 102338686

IUPAC3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one
SMILESCSc1ccc(-c2cc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H17NOS/c1-25-19-13-11-16(12-14-19)21-15-17-7-5-6-10-20(17)22(24)23(21)18-8-3-2-4-9-18/h2-15H,1H3
InChIKeyYYPHBYOSRTVIQX-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.38
Rot. Bonds3

About 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one

3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one (PubChem CID 102338686) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one
PubChem CID102338686
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one
SMILESCSc1ccc(-c2cc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C22H17NOS/c1-25-19-13-11-16(12-14-19)21-15-17-7-5-6-10-20(17)22(24)23(21)18-8-3-2-4-9-18/h2-15H,1H3
InChIKeyYYPHBYOSRTVIQX-UHFFFAOYSA-N
XLogP5.38
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one (CID 102338686) is 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one is CSc1ccc(-c2cc3ccccc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one?
The InChIKey is YYPHBYOSRTVIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c1-25-19-13-11-16(12-14-19)21-15-17-7-5-6-10-20(17)22(24)23(21)18-8-3-2-4-9-18/h2-15H,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one?
3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one has a molecular weight of 343.45 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 102338686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).