8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile

C16H12N4O2S — CID 53470409

IUPAC8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1COCC2
InChIInChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)
InChIKeyRMZOHPFYZBRDJW-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.88
Rot. Bonds3

About 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile

8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 53470409) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID53470409
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1COCC2
InChIInChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21)
InChIKeyRMZOHPFYZBRDJW-UHFFFAOYSA-N
XLogP1.88
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

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
Ethyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 658681
7-fluoro-1-[(2-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053572
1-[(4-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 74223174
1-[(2-ethynyl-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 89229284
1-[(2-fluoro-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90137672
1-[(3-fluoro-2-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90138613
5-fluoro-3-oxo-1-(pyridin-4-ylmethylsulfanyl)-2H-isoquinoline-4-carbonitrile
CID 90138639
7-fluoro-4-methanimidoyl-1-[(2-methanimidoyl-3-pyridinyl)methylsulfanyl]-2H-isoquinolin-3-one
CID 136137818
5-Oxo-8-thia-6,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaene-4-carbonitrile
CID 20443818
12-Oxo-9-thia-4,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,13-pentaene-13-carbonitrile
CID 20443830

Frequently Asked Questions

What is the IUPAC name of 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile (CID 53470409) is 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile is N#Cc1ncccc1CSc1[nH]c(=O)c(C#N)c2c1COCC2.
What is the InChIKey of 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is RMZOHPFYZBRDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21).
What are the key properties of 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 324.37 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 53470409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).