6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile

C22H14F3N3O2S — CID 4736172

IUPAC6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC1=O
InChIInChI=1S/C22H14F3N3O2S/c23-22(24,25)14-6-4-5-13(11-14)17-9-10-18(30-17)19-27-20(29)16(12-26)21(31)28(19)15-7-2-1-3-8-15/h1-11,19,31H,(H,27,29)
InChIKeyJXMPQAGGSCWEGL-UHFFFAOYSA-N
MW441.43 g/mol
LogP5.27
Rot. Bonds3

About 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile

6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile (PubChem CID 4736172) has the molecular formula C22H14F3N3O2S and a molecular weight of 441.43 g/mol. Its IUPAC name is 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile
PubChem CID4736172
Molecular FormulaC22H14F3N3O2S
Molecular Weight441.43 g/mol
Exact Mass441.08
IUPAC Name6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile
SMILESN#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC1=O
InChIInChI=1S/C22H14F3N3O2S/c23-22(24,25)14-6-4-5-13(11-14)17-9-10-18(30-17)19-27-20(29)16(12-26)21(31)28(19)15-7-2-1-3-8-15/h1-11,19,31H,(H,27,29)
InChIKeyJXMPQAGGSCWEGL-UHFFFAOYSA-N
XLogP5.27
TPSA69.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile (CID 4736172) is 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile is N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)NC1=O.
What is the InChIKey of 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile?
The InChIKey is JXMPQAGGSCWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2S/c23-22(24,25)14-6-4-5-13(11-14)17-9-10-18(30-17)19-27-20(29)16(12-26)21(31)28(19)15-7-2-1-3-8-15/h1-11,19,31H,(H,27,29).
What are the key properties of 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile?
6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile has a molecular weight of 441.43 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3-phenyl-4-sulfanyl-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-1,2-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 4736172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).