3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one

C22H19NOS — CID 22120408

IUPAC3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2c(Sc3ccccc3)ccc(-c3ccccn3)c2C1
InChIInChI=1S/C22H19NOS/c1-15-13-18-17(19-9-5-6-12-23-19)10-11-21(22(18)20(24)14-15)25-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3
InChIKeyJAGYCDLBUTWHHJ-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.66
Rot. Bonds3

About 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one

3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22120408) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22120408
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2c(Sc3ccccc3)ccc(-c3ccccn3)c2C1
InChIInChI=1S/C22H19NOS/c1-15-13-18-17(19-9-5-6-12-23-19)10-11-21(22(18)20(24)14-15)25-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3
InChIKeyJAGYCDLBUTWHHJ-UHFFFAOYSA-N
XLogP5.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one (CID 22120408) is 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one is CC1CC(=O)c2c(Sc3ccccc3)ccc(-c3ccccn3)c2C1.
What is the InChIKey of 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JAGYCDLBUTWHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c1-15-13-18-17(19-9-5-6-12-23-19)10-11-21(22(18)20(24)14-15)25-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3.
What are the key properties of 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one?
3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 345.47 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenylsulfanyl-5-pyridin-2-yl-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22120408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).