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

C18H10FN3OS — CID 89229284

IUPAC1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESC#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H10FN3OS/c1-2-16-11(4-3-7-21-16)10-24-18-14-8-12(19)5-6-13(14)15(9-20)17(23)22-18/h1,3-8H,10H2,(H,22,23)
InChIKeyHHMNUBNJXDOZAD-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.21
Rot. Bonds3

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

1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 89229284) has the molecular formula C18H10FN3OS and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID89229284
Molecular FormulaC18H10FN3OS
Molecular Weight335.36 g/mol
Exact Mass335.05
IUPAC Name1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESC#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H10FN3OS/c1-2-16-11(4-3-7-21-16)10-24-18-14-8-12(19)5-6-13(14)15(9-20)17(23)22-18/h1,3-8H,10H2,(H,22,23)
InChIKeyHHMNUBNJXDOZAD-UHFFFAOYSA-N
XLogP3.21
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile with MolForge

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Related Compounds

8-{[(2-Cyanopyridin-3-Yl)methyl]sulfanyl}-6-Hydroxy-3,4-Dihydro-1h-Pyrano[3,4-C]pyridine-5-Carbonitrile
CID 53470409
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57392786
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57396258
4-Oxo-6-(pyridin-3-yl)-9-thia-3-azatricyclo[8.4.0.0^{2,7}]tetradeca-1(10),2(7),5,11,13-pentaene-5-carbonitrile
CID 2816444
4-methylsulfanyl-2-oxo-6-(2-pyridyl)-1H-pyridine-3-carbonitrile
CID 101455744
2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 135514183
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(2-pyridylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136169600
4-(4-fluorophenyl)-2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonitrile
CID 82639824
4-methyl-6-oxo-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 135482442
6-phenyl-2-((pyridin-2-ylmethyl)thio)pyrimidin-4(3H)-one
CID 135561454
6-(4-fluorophenyl)-2-oxo-4-pyridin-3-yl-1H-pyridine-3-carbonitrile
CID 1093309
4-(3-fluorophenyl)-2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonitrile
CID 162395140

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 89229284) is 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is C#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is HHMNUBNJXDOZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3OS/c1-2-16-11(4-3-7-21-16)10-24-18-14-8-12(19)5-6-13(14)15(9-20)17(23)22-18/h1,3-8H,10H2,(H,22,23).
What are the key properties of 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 89229284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).