1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

C17H11ClN2OS — CID 57403225

IUPAC1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H11ClN2OS/c18-15-8-4-1-5-11(15)10-22-17-13-7-3-2-6-12(13)14(9-19)16(21)20-17/h1-8H,10H2,(H,20,21)
InChIKeyFDURBUWDAYHPDW-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.35
Rot. Bonds3

About 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 57403225) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID57403225
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C17H11ClN2OS/c18-15-8-4-1-5-11(15)10-22-17-13-7-3-2-6-12(13)14(9-19)16(21)20-17/h1-8H,10H2,(H,20,21)
InChIKeyFDURBUWDAYHPDW-UHFFFAOYSA-N
XLogP4.35
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 57403225) is 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(SCc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is FDURBUWDAYHPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS/c18-15-8-4-1-5-11(15)10-22-17-13-7-3-2-6-12(13)14(9-19)16(21)20-17/h1-8H,10H2,(H,20,21).
What are the key properties of 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 326.81 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57403225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).