1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C17H9FN4OS — CID 57392786

IUPAC1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H9FN4OS/c18-11-3-4-12-13(6-11)17(22-16(23)14(12)7-19)24-9-10-2-1-5-21-15(10)8-20/h1-6H,9H2,(H,22,23)
InChIKeyXRFIQEZBPKKEID-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.10
Rot. Bonds3

About 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 57392786) has the molecular formula C17H9FN4OS and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID57392786
Molecular FormulaC17H9FN4OS
Molecular Weight336.35 g/mol
Exact Mass336.05
IUPAC Name1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H9FN4OS/c18-11-3-4-12-13(6-11)17(22-16(23)14(12)7-19)24-9-10-2-1-5-21-15(10)8-20/h1-6H,9H2,(H,22,23)
InChIKeyXRFIQEZBPKKEID-UHFFFAOYSA-N
XLogP3.10
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 57392786) is 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is XRFIQEZBPKKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4OS/c18-11-3-4-12-13(6-11)17(22-16(23)14(12)7-19)24-9-10-2-1-5-21-15(10)8-20/h1-6H,9H2,(H,22,23).
What are the key properties of 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57392786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).