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

C18H10FN3OS — CID 23649155

IUPAC1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H10FN3OS/c19-13-5-6-14-15(7-13)18(22-17(23)16(14)9-21)24-10-12-4-2-1-3-11(12)8-20/h1-7H,10H2,(H,22,23)
InChIKeyHDNSDSAEZDRRCR-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.70
Rot. Bonds3

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

1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 23649155) has the molecular formula C18H10FN3OS and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID23649155
Molecular FormulaC18H10FN3OS
Molecular Weight335.36 g/mol
Exact Mass335.05
IUPAC Name1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H10FN3OS/c19-13-5-6-14-15(7-13)18(22-17(23)16(14)9-21)24-10-12-4-2-1-3-11(12)8-20/h1-7H,10H2,(H,22,23)
InChIKeyHDNSDSAEZDRRCR-UHFFFAOYSA-N
XLogP3.70
TPSA80.44 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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 23649155) is 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is HDNSDSAEZDRRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3OS/c19-13-5-6-14-15(7-13)18(22-17(23)16(14)9-21)24-10-12-4-2-1-3-11(12)8-20/h1-7H,10H2,(H,22,23).
What are the key properties of 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 23649155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).