2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C19H12F3N3OS — CID 59099080

IUPAC2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC/C(=N\n1c(-c2cccs2)cc(C(F)(F)F)c(C#N)c1=O)c1ccccc1
InChIInChI=1S/C19H12F3N3OS/c1-12(13-6-3-2-4-7-13)24-25-16(17-8-5-9-27-17)10-15(19(20,21)22)14(11-23)18(25)26/h2-10H,1H3/b24-12+
InChIKeyHSWAWJQUKUJYEI-WYMPLXKRSA-N
MW387.39 g/mol
LogP4.74
Rot. Bonds3

About 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59099080) has the molecular formula C19H12F3N3OS and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59099080
Molecular FormulaC19H12F3N3OS
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC/C(=N\n1c(-c2cccs2)cc(C(F)(F)F)c(C#N)c1=O)c1ccccc1
InChIInChI=1S/C19H12F3N3OS/c1-12(13-6-3-2-4-7-13)24-25-16(17-8-5-9-27-17)10-15(19(20,21)22)14(11-23)18(25)26/h2-10H,1H3/b24-12+
InChIKeyHSWAWJQUKUJYEI-WYMPLXKRSA-N
XLogP4.74
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59099080) is 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is C/C(=N\n1c(-c2cccs2)cc(C(F)(F)F)c(C#N)c1=O)c1ccccc1.
What is the InChIKey of 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HSWAWJQUKUJYEI-WYMPLXKRSA-N. The full InChI is InChI=1S/C19H12F3N3OS/c1-12(13-6-3-2-4-7-13)24-25-16(17-8-5-9-27-17)10-15(19(20,21)22)14(11-23)18(25)26/h2-10H,1H3/b24-12+.
What are the key properties of 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 387.39 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59099080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).