2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile

C20H10F3N3OS — CID 76593546

IUPAC2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile
SMILES[C-]#[N+]C(C#N)=C1OC(c2ccc(-c3ccccc3)s2)(C(F)(F)F)C(C)=C1C#N
InChIInChI=1S/C20H10F3N3OS/c1-12-14(10-24)18(15(11-25)26-2)27-19(12,20(21,22)23)17-9-8-16(28-17)13-6-4-3-5-7-13/h3-9H,1H3
InChIKeyOJEYRBJCZXNTMW-UHFFFAOYSA-N
MW397.38 g/mol
LogP5.70
Rot. Bonds2

About 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile

2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile (PubChem CID 76593546) has the molecular formula C20H10F3N3OS and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile
PubChem CID76593546
Molecular FormulaC20H10F3N3OS
Molecular Weight397.38 g/mol
Exact Mass397.05
IUPAC Name2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile
SMILES[C-]#[N+]C(C#N)=C1OC(c2ccc(-c3ccccc3)s2)(C(F)(F)F)C(C)=C1C#N
InChIInChI=1S/C20H10F3N3OS/c1-12-14(10-24)18(15(11-25)26-2)27-19(12,20(21,22)23)17-9-8-16(28-17)13-6-4-3-5-7-13/h3-9H,1H3
InChIKeyOJEYRBJCZXNTMW-UHFFFAOYSA-N
XLogP5.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile?
The IUPAC name of 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile (CID 76593546) is 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile?
The canonical SMILES for 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile is [C-]#[N+]C(C#N)=C1OC(c2ccc(-c3ccccc3)s2)(C(F)(F)F)C(C)=C1C#N.
What is the InChIKey of 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile?
The InChIKey is OJEYRBJCZXNTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3N3OS/c1-12-14(10-24)18(15(11-25)26-2)27-19(12,20(21,22)23)17-9-8-16(28-17)13-6-4-3-5-7-13/h3-9H,1H3.
What are the key properties of 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile?
2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile has a molecular weight of 397.38 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(isocyano)methylidene]-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-3-carbonitrile is sourced from PubChem (CID 76593546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).