(1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one

C16H10F3NO2S — CID 25155060

IUPAC(1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO2S/c1-8-6-11-12(22-15(21)13(11)14(23)20-8)7-9-2-4-10(5-3-9)16(17,18)19/h2-7H,1H3,(H,20,23)/b12-7-
InChIKeyUBHRYVVGJVAFCU-GHXNOFRVSA-N
MW337.32 g/mol
LogP4.74
Rot. Bonds1

About (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one

(1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one (PubChem CID 25155060) has the molecular formula C16H10F3NO2S and a molecular weight of 337.32 g/mol. Its IUPAC name is (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one
PubChem CID25155060
Molecular FormulaC16H10F3NO2S
Molecular Weight337.32 g/mol
Exact Mass337.04
IUPAC Name(1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H10F3NO2S/c1-8-6-11-12(22-15(21)13(11)14(23)20-8)7-9-2-4-10(5-3-9)16(17,18)19/h2-7H,1H3,(H,20,23)/b12-7-
InChIKeyUBHRYVVGJVAFCU-GHXNOFRVSA-N
XLogP4.74
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_J(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one (CID 25155060) is (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one is Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is UBHRYVVGJVAFCU-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H10F3NO2S/c1-8-6-11-12(22-15(21)13(11)14(23)20-8)7-9-2-4-10(5-3-9)16(17,18)19/h2-7H,1H3,(H,20,23)/b12-7-.
What are the key properties of (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one?
(1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 337.32 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-6-methyl-4-sulfanylidene-1-[[4-(trifluoromethyl)phenyl]methylidene]-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 25155060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).