6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

C16H12N4O2S — CID 176762758

IUPAC6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(OC2COC2)cc1
InChIInChI=1S/C16H12N4O2S/c1-19-14-13(12(6-17)16(23)20-15(14)18)9-2-4-10(5-3-9)22-11-7-21-8-11/h2-5,11H,7-8H2,(H3,18,20,23)
InChIKeyQYUSKJOZXUNRTJ-UHFFFAOYSA-N
MW324.37 g/mol
LogP3.19
Rot. Bonds3

About 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 176762758) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID176762758
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(OC2COC2)cc1
InChIInChI=1S/C16H12N4O2S/c1-19-14-13(12(6-17)16(23)20-15(14)18)9-2-4-10(5-3-9)22-11-7-21-8-11/h2-5,11H,7-8H2,(H3,18,20,23)
InChIKeyQYUSKJOZXUNRTJ-UHFFFAOYSA-N
XLogP3.19
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 176762758) is 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is [C-]#[N+]c1c(N)[nH]c(=S)c(C#N)c1-c1ccc(OC2COC2)cc1.
What is the InChIKey of 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is QYUSKJOZXUNRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c1-19-14-13(12(6-17)16(23)20-15(14)18)9-2-4-10(5-3-9)22-11-7-21-8-11/h2-5,11H,7-8H2,(H3,18,20,23).
What are the key properties of 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 324.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-isocyano-4-[4-(oxetan-3-yloxy)phenyl]-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 176762758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).