4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile

C21H15ClN2OS — CID 74223307

IUPAC4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
SMILESN#Cc1c2c(c(SCc3cccc(Cl)c3)[nH]c1=O)CCc1ccccc1-2
InChIInChI=1S/C21H15ClN2OS/c22-15-6-3-4-13(10-15)12-26-21-17-9-8-14-5-1-2-7-16(14)19(17)18(11-23)20(25)24-21/h1-7,10H,8-9,12H2,(H,24,25)
InChIKeyORJAQLAKBUCWAH-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.96
Rot. Bonds3

About 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile

4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile (PubChem CID 74223307) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
PubChem CID74223307
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC Name4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
SMILESN#Cc1c2c(c(SCc3cccc(Cl)c3)[nH]c1=O)CCc1ccccc1-2
InChIInChI=1S/C21H15ClN2OS/c22-15-6-3-4-13(10-15)12-26-21-17-9-8-14-5-1-2-7-16(14)19(17)18(11-23)20(25)24-21/h1-7,10H,8-9,12H2,(H,24,25)
InChIKeyORJAQLAKBUCWAH-UHFFFAOYSA-N
XLogP4.96
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile (CID 74223307) is 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile is N#Cc1c2c(c(SCc3cccc(Cl)c3)[nH]c1=O)CCc1ccccc1-2.
What is the InChIKey of 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
The InChIKey is ORJAQLAKBUCWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c22-15-6-3-4-13(10-15)12-26-21-17-9-8-14-5-1-2-7-16(14)19(17)18(11-23)20(25)24-21/h1-7,10H,8-9,12H2,(H,24,25).
What are the key properties of 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile?
4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile has a molecular weight of 378.88 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylsulfanyl]-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile is sourced from PubChem (CID 74223307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).