1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C16H14FN3OS — CID 90138613

IUPAC1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ncccc3F)[nH]c1=O)CCCC2
InChIInChI=1S/C16H14FN3OS/c17-13-6-3-7-19-14(13)9-22-16-11-5-2-1-4-10(11)12(8-18)15(21)20-16/h3,6-7H,1-2,4-5,9H2,(H,20,21)
InChIKeyLOITUEYAUNXEPF-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.95
Rot. Bonds3

About 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 90138613) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID90138613
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3ncccc3F)[nH]c1=O)CCCC2
InChIInChI=1S/C16H14FN3OS/c17-13-6-3-7-19-14(13)9-22-16-11-5-2-1-4-10(11)12(8-18)15(21)20-16/h3,6-7H,1-2,4-5,9H2,(H,20,21)
InChIKeyLOITUEYAUNXEPF-UHFFFAOYSA-N
XLogP2.95
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Pyridin-2-Yl-7,8-Dihydro-5h-Thiopyrano[4,3-D]pyrimidin-4-Ol
CID 135418937
8-{[(2-Cyanopyridin-3-Yl)methyl]sulfanyl}-6-Hydroxy-3,4-Dihydro-1h-Pyrano[3,4-C]pyridine-5-Carbonitrile
CID 53470409
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
N-phenyl-2-(2-pyridylmethylthio)acetamide
CID 650720
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
2-Oxo-6-(pyridin-2-yl)-1,2-dihydropyridine-3-carbonitrile
CID 2747085
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
N-(pentafluorophenyl)-3-[(2-pyridin-2-ylethyl)thio]propanamide
CID 4600213
2-Pyridin-2-yl-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136219280
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 950218
N-(2,5-difluorophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
CID 5108870

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 90138613) is 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3ncccc3F)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is LOITUEYAUNXEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-13-6-3-7-19-14(13)9-22-16-11-5-2-1-4-10(11)12(8-18)15(21)20-16/h3,6-7H,1-2,4-5,9H2,(H,20,21).
What are the key properties of 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 315.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).