2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile

C16H10N4O2S2 — CID 163686994

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile
SMILESCc1cc(CSc2[nH]c(=O)c(C#N)c(-c3cccs3)c2C#N)on1
InChIInChI=1S/C16H10N4O2S2/c1-9-5-10(22-20-9)8-24-16-12(7-18)14(13-3-2-4-23-13)11(6-17)15(21)19-16/h2-5H,8H2,1H3,(H,19,21)
InChIKeyJPRYXTLWJLXPNH-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.44
Rot. Bonds4

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile (PubChem CID 163686994) has the molecular formula C16H10N4O2S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile
PubChem CID163686994
Molecular FormulaC16H10N4O2S2
Molecular Weight354.42 g/mol
Exact Mass354.02
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile
SMILESCc1cc(CSc2[nH]c(=O)c(C#N)c(-c3cccs3)c2C#N)on1
InChIInChI=1S/C16H10N4O2S2/c1-9-5-10(22-20-9)8-24-16-12(7-18)14(13-3-2-4-23-13)11(6-17)15(21)19-16/h2-5H,8H2,1H3,(H,19,21)
InChIKeyJPRYXTLWJLXPNH-UHFFFAOYSA-N
XLogP3.44
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile (CID 163686994) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile is Cc1cc(CSc2[nH]c(=O)c(C#N)c(-c3cccs3)c2C#N)on1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is JPRYXTLWJLXPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S2/c1-9-5-10(22-20-9)8-24-16-12(7-18)14(13-3-2-4-23-13)11(6-17)15(21)19-16/h2-5H,8H2,1H3,(H,19,21).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 354.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 163686994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).