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

C18H9F2N3OS — CID 90137702

IUPAC1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccc(F)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H9F2N3OS/c19-12-2-1-10(7-21)11(5-12)9-25-18-15-6-13(20)3-4-14(15)16(8-22)17(24)23-18/h1-6H,9H2,(H,23,24)
InChIKeyAGLSQYHFAGQIDN-UHFFFAOYSA-N
MW353.35 g/mol
LogP3.84
Rot. Bonds3

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

1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 90137702) has the molecular formula C18H9F2N3OS and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID90137702
Molecular FormulaC18H9F2N3OS
Molecular Weight353.35 g/mol
Exact Mass353.04
IUPAC Name1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccc(F)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H9F2N3OS/c19-12-2-1-10(7-21)11(5-12)9-25-18-15-6-13(20)3-4-14(15)16(8-22)17(24)23-18/h1-6H,9H2,(H,23,24)
InChIKeyAGLSQYHFAGQIDN-UHFFFAOYSA-N
XLogP3.84
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile with MolForge

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Related Compounds

4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
CID 57392785
3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398058
1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398060
1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398139
1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57399717
1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 23649155
1-[(2,6-difluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 24784549
1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 24784791
7-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053536
7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
CID 71053538
6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053552
1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053558

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 90137702) is 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1ccc(F)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is AGLSQYHFAGQIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F2N3OS/c19-12-2-1-10(7-21)11(5-12)9-25-18-15-6-13(20)3-4-14(15)16(8-22)17(24)23-18/h1-6H,9H2,(H,23,24).
What are the key properties of 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 353.35 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90137702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).