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

C16H13ClN2O2S — CID 57398061

IUPAC8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3Cl)[nH]c1=O)COCC2
InChIInChI=1S/C16H13ClN2O2S/c17-14-4-2-1-3-10(14)9-22-16-13-8-21-6-5-11(13)12(7-18)15(20)19-16/h1-4H,5-6,8-9H2,(H,19,20)
InChIKeyCVNXVCQYNMDAAW-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.26
Rot. Bonds3

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

8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 57398061) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID57398061
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1c2c(c(SCc3ccccc3Cl)[nH]c1=O)COCC2
InChIInChI=1S/C16H13ClN2O2S/c17-14-4-2-1-3-10(14)9-22-16-13-8-21-6-5-11(13)12(7-18)15(20)19-16/h1-4H,5-6,8-9H2,(H,19,20)
InChIKeyCVNXVCQYNMDAAW-UHFFFAOYSA-N
XLogP3.26
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile (CID 57398061) is 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile is N#Cc1c2c(c(SCc3ccccc3Cl)[nH]c1=O)COCC2.
What is the InChIKey of 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is CVNXVCQYNMDAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-14-4-2-1-3-10(14)9-22-16-13-8-21-6-5-11(13)12(7-18)15(20)19-16/h1-4H,5-6,8-9H2,(H,19,20).
What are the key properties of 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile?
8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 332.81 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 57398061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).