5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile

C16H10FN3OS — CID 90138639

IUPAC5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccncc2)c2cccc(F)c12
InChIInChI=1S/C16H10FN3OS/c17-13-3-1-2-11-14(13)12(8-18)15(21)20-16(11)22-9-10-4-6-19-7-5-10/h1-7H,9H2,(H,20,21)
InChIKeyDEJPRDGETNFHFH-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.23
Rot. Bonds3

About 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile

5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile (PubChem CID 90138639) has the molecular formula C16H10FN3OS and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile
PubChem CID90138639
Molecular FormulaC16H10FN3OS
Molecular Weight311.34 g/mol
Exact Mass311.05
IUPAC Name5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2ccncc2)c2cccc(F)c12
InChIInChI=1S/C16H10FN3OS/c17-13-3-1-2-11-14(13)12(8-18)15(21)20-16(11)22-9-10-4-6-19-7-5-10/h1-7H,9H2,(H,20,21)
InChIKeyDEJPRDGETNFHFH-UHFFFAOYSA-N
XLogP3.23
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Milrinone
CID 4197
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
5-(3-methyl-4-pyridinyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 44302709
6-Oxo-1,6-dihydro-3,4'-bipyridine-5-carbonitrile
CID 131989
2H-1,4-Thiazin-3(4H)-one, 5-methyl-6-(4-pyridinyl)-
CID 3062532
2,5-Dimethyl-6-(pyridin-4-yl)-2H-1,4-thiazin-3-ol
CID 11971509
2-Ethyl-5-methyl-6-(pyridin-4-yl)-2H-1,4-thiazin-3-ol
CID 11971510
(2E)-2-cyano-3-(pyridin-4-yl)prop-2-enamide
CID 696291
2-Cyano-3-(4-pyridinyl)acrylamide
CID 299362

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile (CID 90138639) is 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(SCc2ccncc2)c2cccc(F)c12.
What is the InChIKey of 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile?
The InChIKey is DEJPRDGETNFHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3OS/c17-13-3-1-2-11-14(13)12(8-18)15(21)20-16(11)22-9-10-4-6-19-7-5-10/h1-7H,9H2,(H,20,21).
What are the key properties of 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile?
5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile has a molecular weight of 311.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90138639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).