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

C19H14F2N2OS2 — CID 163526236

IUPAC2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile
SMILESCc1c(F)cc(CSc2[nH]c(=O)cc(Cc3cccs3)c2C#N)cc1F
InChIInChI=1S/C19H14F2N2OS2/c1-11-16(20)5-12(6-17(11)21)10-26-19-15(9-22)13(8-18(24)23-19)7-14-3-2-4-25-14/h2-6,8H,7,10H2,1H3,(H,23,24)
InChIKeyMFWMNGLLEYDDGQ-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.78
Rot. Bonds5

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

2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile (PubChem CID 163526236) has the molecular formula C19H14F2N2OS2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile
PubChem CID163526236
Molecular FormulaC19H14F2N2OS2
Molecular Weight388.46 g/mol
Exact Mass388.05
IUPAC Name2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile
SMILESCc1c(F)cc(CSc2[nH]c(=O)cc(Cc3cccs3)c2C#N)cc1F
InChIInChI=1S/C19H14F2N2OS2/c1-11-16(20)5-12(6-17(11)21)10-26-19-15(9-22)13(8-18(24)23-19)7-14-3-2-4-25-14/h2-6,8H,7,10H2,1H3,(H,23,24)
InChIKeyMFWMNGLLEYDDGQ-UHFFFAOYSA-N
XLogP4.78
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.78
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-ylmethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile (CID 163526236) is 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile is Cc1c(F)cc(CSc2[nH]c(=O)cc(Cc3cccs3)c2C#N)cc1F.
What is the InChIKey of 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is MFWMNGLLEYDDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2OS2/c1-11-16(20)5-12(6-17(11)21)10-26-19-15(9-22)13(8-18(24)23-19)7-14-3-2-4-25-14/h2-6,8H,7,10H2,1H3,(H,23,24).
What are the key properties of 2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile?
2-[(3,5-difluoro-4-methylphenyl)methylsulfanyl]-6-oxo-4-(thiophen-2-ylmethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 388.46 g/mol, XLogP of 4.78, 5 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-ylmethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 163526236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).