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

C17H9FN4OS — CID 74223174

IUPAC1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccncc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H9FN4OS/c18-12-1-2-13-14(5-12)17(22-16(23)15(13)7-20)24-9-11-8-21-4-3-10(11)6-19/h1-5,8H,9H2,(H,22,23)
InChIKeyDSOWQTZVKBBBSY-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.10
Rot. Bonds3

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

1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 74223174) has the molecular formula C17H9FN4OS and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID74223174
Molecular FormulaC17H9FN4OS
Molecular Weight336.35 g/mol
Exact Mass336.05
IUPAC Name1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccncc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H9FN4OS/c18-12-1-2-13-14(5-12)17(22-16(23)15(13)7-20)24-9-11-8-21-4-3-10(11)6-19/h1-5,8H,9H2,(H,22,23)
InChIKeyDSOWQTZVKBBBSY-UHFFFAOYSA-N
XLogP3.10
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 2881454
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
5-cyano-2-methyl-6-{[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl}-N-phenyl-1,4-dihydro-4,4'-bipyridine-3-carboxamide
CID 658741
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 2835622
5-(3-methyl-4-pyridinyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 44302709
2-((3-Cyano-4-methylpyridin-2-yl)thio)acetamide
CID 16257075
2-[(4-cyanophenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 45826240
2-benzylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 135514183
2-(5-methyl-6-oxo-2-propan-2-ylsulfanyl-1H-pyrimidin-4-yl)-2-pyridin-3-ylacetonitrile
CID 168270446

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 74223174) is 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1ccncc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is DSOWQTZVKBBBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4OS/c18-12-1-2-13-14(5-12)17(22-16(23)15(13)7-20)24-9-11-8-21-4-3-10(11)6-19/h1-5,8H,9H2,(H,22,23).
What are the key properties of 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 74223174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).