2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

C18H12F2N2OS2 — CID 163489948

IUPAC2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESCc1c(F)cc(CSc2[nH]c(=O)cc(-c3cccs3)c2C#N)cc1F
InChIInChI=1S/C18H12F2N2OS2/c1-10-14(19)5-11(6-15(10)20)9-25-18-13(8-21)12(7-17(23)22-18)16-3-2-4-24-16/h2-7H,9H2,1H3,(H,22,23)
InChIKeyUQMOSSPMAGJCRJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.85
Rot. Bonds4

About 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile

2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 163489948) has the molecular formula C18H12F2N2OS2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
PubChem CID163489948
Molecular FormulaC18H12F2N2OS2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
SMILESCc1c(F)cc(CSc2[nH]c(=O)cc(-c3cccs3)c2C#N)cc1F
InChIInChI=1S/C18H12F2N2OS2/c1-10-14(19)5-11(6-15(10)20)9-25-18-13(8-21)12(7-17(23)22-18)16-3-2-4-24-16/h2-7H,9H2,1H3,(H,22,23)
InChIKeyUQMOSSPMAGJCRJ-UHFFFAOYSA-N
XLogP4.85
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile (CID 163489948) is 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is Cc1c(F)cc(CSc2[nH]c(=O)cc(-c3cccs3)c2C#N)cc1F.
What is the InChIKey of 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is UQMOSSPMAGJCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2OS2/c1-10-14(19)5-11(6-15(10)20)9-25-18-13(8-21)12(7-17(23)22-18)16-3-2-4-24-16/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile?
2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 163489948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).