1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one

C18H11F3N2OS — CID 59099176

IUPAC1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccs2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H11F3N2OS/c1-22-16-13(18(19,20)21)10-14(15-8-5-9-25-15)23(17(16)24)11-12-6-3-2-4-7-12/h2-10H,11H2
InChIKeyAOQBLTAVOJQXEF-UHFFFAOYSA-N
MW360.36 g/mol
LogP5.19
Rot. Bonds3

About 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one

1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099176) has the molecular formula C18H11F3N2OS and a molecular weight of 360.36 g/mol. Its IUPAC name is 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099176
Molecular FormulaC18H11F3N2OS
Molecular Weight360.36 g/mol
Exact Mass360.05
IUPAC Name1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccs2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H11F3N2OS/c1-22-16-13(18(19,20)21)10-14(15-8-5-9-25-15)23(17(16)24)11-12-6-3-2-4-7-12/h2-10H,11H2
InChIKeyAOQBLTAVOJQXEF-UHFFFAOYSA-N
XLogP5.19
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one (CID 59099176) is 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccs2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is AOQBLTAVOJQXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2OS/c1-22-16-13(18(19,20)21)10-14(15-8-5-9-25-15)23(17(16)24)11-12-6-3-2-4-7-12/h2-10H,11H2.
What are the key properties of 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one?
1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 360.36 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).