1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C17H9ClF2N2OS — CID 90138532

IUPAC1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccc(F)cc2Cl)c2cccc(F)c12
InChIInChI=1S/C17H9ClF2N2OS/c18-13-6-10(19)5-4-9(13)8-24-17-11-2-1-3-14(20)15(11)12(7-21)16(23)22-17/h1-6H,8H2,(H,22,23)
InChIKeyDHLXZKABEZLHKT-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.62
Rot. Bonds3

About 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 90138532) has the molecular formula C17H9ClF2N2OS and a molecular weight of 362.79 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID90138532
Molecular FormulaC17H9ClF2N2OS
Molecular Weight362.79 g/mol
Exact Mass362.01
IUPAC Name1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccc(F)cc2Cl)c2cccc(F)c12
InChIInChI=1S/C17H9ClF2N2OS/c18-13-6-10(19)5-4-9(13)8-24-17-11-2-1-3-14(20)15(11)12(7-21)16(23)22-17/h1-6H,8H2,(H,22,23)
InChIKeyDHLXZKABEZLHKT-UHFFFAOYSA-N
XLogP4.62
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 90138532) is 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(SCc2ccc(F)cc2Cl)c2cccc(F)c12.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is DHLXZKABEZLHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N2OS/c18-13-6-10(19)5-4-9(13)8-24-17-11-2-1-3-14(20)15(11)12(7-21)16(23)22-17/h1-6H,8H2,(H,22,23).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 362.79 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).