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

C19H12FN3OS — CID 71053558

IUPAC1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(C#N)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H12FN3OS/c1-11-2-3-12(8-21)6-13(11)10-25-19-16-7-14(20)4-5-15(16)17(9-22)18(24)23-19/h2-7H,10H2,1H3,(H,23,24)
InChIKeyTUSQIAZWVQFONG-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.01
Rot. Bonds3

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

1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053558) has the molecular formula C19H12FN3OS and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053558
Molecular FormulaC19H12FN3OS
Molecular Weight349.39 g/mol
Exact Mass349.07
IUPAC Name1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccc(C#N)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C19H12FN3OS/c1-11-2-3-12(8-21)6-13(11)10-25-19-16-7-14(20)4-5-15(16)17(9-22)18(24)23-19/h2-7H,10H2,1H3,(H,23,24)
InChIKeyTUSQIAZWVQFONG-UHFFFAOYSA-N
XLogP4.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053558) is 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccc(C#N)cc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is TUSQIAZWVQFONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3OS/c1-11-2-3-12(8-21)6-13(11)10-25-19-16-7-14(20)4-5-15(16)17(9-22)18(24)23-19/h2-7H,10H2,1H3,(H,23,24).
What are the key properties of 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-methylphenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).