6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

C15H14N4S — CID 3435441

IUPAC6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2[nH]c(=S)c(C#N)c(-c3ccncc3)c2C1
InChIInChI=1S/C15H14N4S/c1-19-7-4-13-12(9-19)14(10-2-5-17-6-3-10)11(8-16)15(20)18-13/h2-3,5-6H,4,7,9H2,1H3,(H,18,20)
InChIKeyVFZLGHXFDOXUIO-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.67
Rot. Bonds1

About 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile (PubChem CID 3435441) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
PubChem CID3435441
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Name6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
SMILESCN1CCc2[nH]c(=S)c(C#N)c(-c3ccncc3)c2C1
InChIInChI=1S/C15H14N4S/c1-19-7-4-13-12(9-19)14(10-2-5-17-6-3-10)11(8-16)15(20)18-13/h2-3,5-6H,4,7,9H2,1H3,(H,18,20)
InChIKeyVFZLGHXFDOXUIO-UHFFFAOYSA-N
XLogP2.67
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile (CID 3435441) is 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile is CN1CCc2[nH]c(=S)c(C#N)c(-c3ccncc3)c2C1.
What is the InChIKey of 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
The InChIKey is VFZLGHXFDOXUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S/c1-19-7-4-13-12(9-19)14(10-2-5-17-6-3-10)11(8-16)15(20)18-13/h2-3,5-6H,4,7,9H2,1H3,(H,18,20).
What are the key properties of 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile?
6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile has a molecular weight of 282.37 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-pyridin-4-yl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 3435441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).