4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile

C21H16N2OS — CID 57392785

IUPAC4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3)[nH]c1=O)CCc1ccccc1-2
InChIInChI=1S/C21H16N2OS/c22-12-18-19-16-9-5-4-8-15(16)10-11-17(19)21(23-20(18)24)25-13-14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,23,24)
InChIKeyQVUNFYOXAPUVEZ-UHFFFAOYSA-N
MW344.44 g/mol
LogP4.30
Rot. Bonds3

About 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile

4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile (PubChem CID 57392785) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
PubChem CID57392785
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3)[nH]c1=O)CCc1ccccc1-2
InChIInChI=1S/C21H16N2OS/c22-12-18-19-16-9-5-4-8-15(16)10-11-17(19)21(23-20(18)24)25-13-14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,23,24)
InChIKeyQVUNFYOXAPUVEZ-UHFFFAOYSA-N
XLogP4.30
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
The IUPAC name of 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile (CID 57392785) is 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile is N#Cc1c2c(c(SCc3ccccc3)[nH]c1=O)CCc1ccccc1-2.
What is the InChIKey of 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
The InChIKey is QVUNFYOXAPUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c22-12-18-19-16-9-5-4-8-15(16)10-11-17(19)21(23-20(18)24)25-13-14-6-2-1-3-7-14/h1-9H,10-11,13H2,(H,23,24).
What are the key properties of 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile has a molecular weight of 344.44 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile is sourced from PubChem (CID 57392785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).