1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C28H21F5N2OS2 — CID 143195313

About 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 143195313) has the molecular formula C28H21F5N2OS2 and a molecular weight of 560.61 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 143195313
• Molecular Formula: C28H21F5N2OS2
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.10
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CCSc1cc(CC)cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
• InChI: InChI=1S/C28H21F5N2OS2/c1-3-16-9-18(11-20(10-16)37-4-2)25-7-8-26(38-25)24-13-22(28(31,32)33)21(14-34)27(36)35(24)15-17-5-6-19(29)12-23(17)30/h5-13H,3-4,15H2,1-2H3
• InChIKey: OQLDINRBWMUGRQ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 45.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 143195313) is 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCSc1cc(CC)cc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1.

What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is OQLDINRBWMUGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N2OS2/c1-3-16-9-18(11-20(10-16)37-4-2)25-7-8-26(38-25)24-13-22(28(31,32)33)21(14-34)27(36)35(24)15-17-5-6-19(29)12-23(17)30/h5-13H,3-4,15H2,1-2H3.

What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 560.61 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-difluorophenyl)methyl]-6-[5-(3-ethyl-5-ethylsulfanylphenyl)thiophen-2-yl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143195313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).