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

C15H11NO2S — CID 25156419

IUPAC(1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccccc1
InChIInChI=1S/C15H11NO2S/c1-9-7-11-12(8-10-5-3-2-4-6-10)18-15(17)13(11)14(19)16-9/h2-8H,1H3,(H,16,19)/b12-8-
InChIKeyIISYHSXKUIQEMC-WQLSENKSSA-N
MW269.32 g/mol
LogP3.72
Rot. Bonds1

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

(1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (PubChem CID 25156419) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name(1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
PubChem CID25156419
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name(1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one
SMILESCc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccccc1
InChIInChI=1S/C15H11NO2S/c1-9-7-11-12(8-10-5-3-2-4-6-10)18-15(17)13(11)14(19)16-9/h2-8H,1H3,(H,16,19)/b12-8-
InChIKeyIISYHSXKUIQEMC-WQLSENKSSA-N
XLogP3.72
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.72
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)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The IUPAC name of (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one (CID 25156419) is (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one.
What is the SMILES notation for (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The canonical SMILES for (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccccc1.
What is the InChIKey of (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
The InChIKey is IISYHSXKUIQEMC-WQLSENKSSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-9-7-11-12(8-10-5-3-2-4-6-10)18-15(17)13(11)14(19)16-9/h2-8H,1H3,(H,16,19)/b12-8-.
What are the key properties of (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one?
(1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one has a molecular weight of 269.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-benzylidene-6-methyl-4-sulfanylidene-5H-furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 25156419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).