1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C19H10F2N2OS — CID 89229255

IUPAC1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESC#Cc1ccc(F)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H10F2N2OS/c1-2-11-3-4-13(20)7-12(11)10-25-19-16-8-14(21)5-6-15(16)17(9-22)18(24)23-19/h1,3-8H,10H2,(H,23,24)
InChIKeyPXDMBERWVSWMRO-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.95
Rot. Bonds3

About 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 89229255) has the molecular formula C19H10F2N2OS and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID89229255
Molecular FormulaC19H10F2N2OS
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESC#Cc1ccc(F)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H10F2N2OS/c1-2-11-3-4-13(20)7-12(11)10-25-19-16-8-14(21)5-6-15(16)17(9-22)18(24)23-19/h1,3-8H,10H2,(H,23,24)
InChIKeyPXDMBERWVSWMRO-UHFFFAOYSA-N
XLogP3.95
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 89229255) is 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is C#Cc1ccc(F)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is PXDMBERWVSWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2N2OS/c1-2-11-3-4-13(20)7-12(11)10-25-19-16-8-14(21)5-6-15(16)17(9-22)18(24)23-19/h1,3-8H,10H2,(H,23,24).
What are the key properties of 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 352.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 89229255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).