2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C20H10F3N3OS — CID 89187723

IUPAC2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccc(-c2ccccc2)s1)C(F)(F)F
InChIInChI=1S/C20H10F3N3OS/c1-12-15(11-26)18(14(9-24)10-25)27-19(12,20(21,22)23)17-8-7-16(28-17)13-5-3-2-4-6-13/h2-8H,1H3
InChIKeyMVQWAFVVMHZYRK-UHFFFAOYSA-N
MW397.38 g/mol
LogP5.34
Rot. Bonds2

About 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 89187723) has the molecular formula C20H10F3N3OS and a molecular weight of 397.38 g/mol. Its IUPAC name is 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID89187723
Molecular FormulaC20H10F3N3OS
Molecular Weight397.38 g/mol
Exact Mass397.05
IUPAC Name2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccc(-c2ccccc2)s1)C(F)(F)F
InChIInChI=1S/C20H10F3N3OS/c1-12-15(11-26)18(14(9-24)10-25)27-19(12,20(21,22)23)17-8-7-16(28-17)13-5-3-2-4-6-13/h2-8H,1H3
InChIKeyMVQWAFVVMHZYRK-UHFFFAOYSA-N
XLogP5.34
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 89187723) is 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccc(-c2ccccc2)s1)C(F)(F)F.
What is the InChIKey of 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is MVQWAFVVMHZYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F3N3OS/c1-12-15(11-26)18(14(9-24)10-25)27-19(12,20(21,22)23)17-8-7-16(28-17)13-5-3-2-4-6-13/h2-8H,1H3.
What are the key properties of 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 397.38 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-methyl-5-(5-phenylthiophen-2-yl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 89187723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).