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

C16H14FN3OS — CID 90137672

IUPAC1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3cccnc3F)[nH]c1=O)CCCC2
InChIInChI=1S/C16H14FN3OS/c17-14-10(4-3-7-19-14)9-22-16-12-6-2-1-5-11(12)13(8-18)15(21)20-16/h3-4,7H,1-2,5-6,9H2,(H,20,21)
InChIKeyQTALUWJOMDLILP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.95
Rot. Bonds3

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

1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 90137672) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID90137672
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(SCc3cccnc3F)[nH]c1=O)CCCC2
InChIInChI=1S/C16H14FN3OS/c17-14-10(4-3-7-19-14)9-22-16-12-6-2-1-5-11(12)13(8-18)15(21)20-16/h3-4,7H,1-2,5-6,9H2,(H,20,21)
InChIKeyQTALUWJOMDLILP-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-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
6-Ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-pyrimidin-4-ol
CID 135400711
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(4-pyridylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136169602
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 950218
3-[(2-fluorobenzyl)thio]-N-(pyridin-3-ylmethyl)propanamide
CID 5053731
4,5-dimethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135561834
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(3-pyridylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136169601
(5Z)-4-(4-fluorophenyl)-5-(pyridin-2-ylsulfanylmethylidene)pyrrol-2-one
CID 162676567
2-[(4-cyanophenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 45826240

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 90137672) is 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(SCc3cccnc3F)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is QTALUWJOMDLILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-14-10(4-3-7-19-14)9-22-16-12-6-2-1-5-11(12)13(8-18)15(21)20-16/h3-4,7H,1-2,5-6,9H2,(H,20,21).
What are the key properties of 1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(2-fluoro-3-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-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90137672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).